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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
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-22-1highhighnoneC10H16N2164.2510.40939
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-73-2highnonenoneC6H8O2112.128-6.3422
1000-30-2nonenonehighC9H16O140.225-7.4662
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-48-1nonenonenoneC6H4N2104.112-6.0498
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-65-2highnonenoneC6H7NO109.128-1.548
100-18-5nonenonenoneC12H18162.275-2.5088
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-44-7highhighnoneC7H7Cl126.586-2.365
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-92-5nonenonenoneC11H17N163.2631.1672
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-61-8highnonenoneC7H9N107.155-0.23765
100-38-9nonenonehighC6H15NS133.2580.17671
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-69-7highnonelowC7H18SSn252.996-9.6969
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-75-4highhighhighC5H10N2O114.147-0.86877
1000-87-9nonenonenoneC7H1296.1723-2.6557
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465