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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
100-28-7highlowlowC7H4N2O3164.12-21.552
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-76-5nonenonehighC7H13N111.1873.5517
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-10-7nonehighhighC9H11NO149.192-1.8715
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000-28-8nonenonenoneC6H3OF11300.067-44.343
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100020-94-8highnonelowC12H17OCl212.719-11.962
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-57-2highlowlowC6H6OHg294.703-2.3891
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100012-67-7highhighhighC12H12O5236.222-19.846
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000-50-6nonenonehighC6H15ClSi150.724-84.768
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100033-28-1lownonehighC6H9N7179.186-2.3035
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100004-54-4nonehighnoneC4H8Te183.708-3.9699
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000-57-3highnonelowC6H16SSn238.969-7.4261
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100020-95-9highnonelowC12H17OCl212.719-11.962
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-86-8nonenonenoneC7H1296.1723-10.397
1000284-35-4nonenonehighC16H24O4280.363-11.936
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218