Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

100003 85 8 | Cheminformatics

Chemical : 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Casrn : 100003-85-8

MolName : 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

MolecularFormula : C13H8N2OCl2S

Smiles : O=C1N(C(c(cc2)ccc2Cl)=CS2)C2=NC(CCl)=C1

InChI : InChI=1S/C13H8Cl2N2OS/c14-6-10-5-12(18)17-11(7-19-13(17)16-10)8-1-3-9(15)4-2-8/h1-5,7H,6H2

InChIK : YGUARRHCBSLHCR-UHFFFAOYSA-N

CanonicalSyTyLFy : a85bc0cae27f78ac

TotalMolweight : 311.192

Molweight : 311.192

MonoisotopicMass : 309.973437

CLogP : 3.2589

CLogS : -4.53

H Acceptors : 3

TotalSurfaceArea : 208.79

Relative PSA : 0.21835

PolarSurfaceArea : 57.97

Druglikeness : 1.0858

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : allyl/benzyl chloride

Shape Index : 0.63158

Molecula Flexibility : 0.35022

Molecular Complexity : 0.85449

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-82-3nonenonenoneC7H8NF125.146-3.4112
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-00-6nonenonehighC10H26OSi2218.487-62.76
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-91-4nonenonehighC17H25NO3291.393.3475
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-06-1nonenonenoneC9H10O2150.176-1.6836
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-74-3highnonehighC6H13NO115.1753.7593
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-22-1highhighnoneC10H16N2164.2510.40939
1000-82-4lowhighhighC2H6N2O290.08160.41759
100017-22-9highhighhighC5H8O2100.117-8.1063
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100012-67-7highhighhighC12H12O5236.222-19.846
100-52-7highhighhighC7H6O106.124-4.225
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-78-8highlownoneC11H24N2184.326-10.254
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100033-28-1lownonehighC6H9N7179.186-2.3035
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311