1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one

C133H124Cl6F6N16O13S3 — CID 160822401

About 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one

1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one (PubChem CID 160822401) has the molecular formula C133H124Cl6F6N16O13S3 and a molecular weight of 2577.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
• PubChem CID: 160822401
• Molecular Formula: C133H124Cl6F6N16O13S3
• Molecular Weight: 2577.46 g/mol
• Exact Mass: 2572.67
• IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
• SMILES: CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F.CC(C)C(=O)Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F.CC(C)C(=O)Cc1ccc(NC(=O)c2c[nH]c3c(F)cccc23)c(Cl)n1.CC(C)C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1.COc1cc(CC(=O)C(C)C)c(Cl)cc1NC(=O)c1nn(C)c2ccccc12.Cc1ccc(F)cc1Nc1nc2c(F)cc(CC(=O)C(C)C)cc2o1.Cc1ccccc1Nc1nc2c(F)cc(CC(=O)C(C)C)cc2o1
• InChI: InChI=1S/C21H22ClN3O3.C19H17ClFN3O2.C19H16ClFN2O2S.C19H18F2N2O2.C19H19FN2O2.C18H16Cl2N2OS.C18H16ClFN2OS/c1-12(2)18(26)9-13-10-19(28-4)16(11-15(13)22)23-21(27)20-14-7-5-6-8-17(14)25(3)24-20;1-10(2)16(25)8-11-6-7-15(18(20)23-11)24-19(26)13-9-22-17-12(13)4-3-5-14(17)21;1-10(2)16(24)8-11-7-13(20)15(9-14(11)21)22-19(25)18-12-5-3-4-6-17(12)26-23-18;1-10(2)16(24)7-12-6-14(21)18-17(8-12)25-19(23-18)22-15-9-13(20)5-4-11(15)3;1-11(2)16(23)9-13-8-14(20)18-17(10-13)24-19(22-18)21-15-7-5-4-6-12(15)3;1-10(2)15(23)9-11-6-7-14(13(20)8-11)21-18-22-17-12(19)4-3-5-16(17)24-18;1-10(2)16(23)8-11-7-12(19)15(9-13(11)20)22-18-21-14-5-3-4-6-17(14)24-18/h5-8,10-12H,9H2,1-4H3,(H,23,27);3-7,9-10,22H,8H2,1-2H3,(H,24,26);3-7,9-10H,8H2,1-2H3,(H,22,25);4-6,8-10H,7H2,1-3H3,(H,22,23);4-8,10-11H,9H2,1-3H3,(H,21,22);3-8,10H,9H2,1-2H3,(H,21,22);3-7,9-10H,8H2,1-2H3,(H,21,22)
• InChIKey: SFSHBLWQSHDOLL-UHFFFAOYSA-N
• XLogP: 35.17
• TPSA: 401.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2577.46
LogP ≤ 5	35.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one (CID 160822401) is 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one.

What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F.CC(C)C(=O)Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F.CC(C)C(=O)Cc1ccc(NC(=O)c2c[nH]c3c(F)cccc23)c(Cl)n1.CC(C)C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1.COc1cc(CC(=O)C(C)C)c(Cl)cc1NC(=O)c1nn(C)c2ccccc12.Cc1ccc(F)cc1Nc1nc2c(F)cc(CC(=O)C(C)C)cc2o1.Cc1ccccc1Nc1nc2c(F)cc(CC(=O)C(C)C)cc2o1.

What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The InChIKey is SFSHBLWQSHDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3.C19H17ClFN3O2.C19H16ClFN2O2S.C19H18F2N2O2.C19H19FN2O2.C18H16Cl2N2OS.C18H16ClFN2OS/c1-12(2)18(26)9-13-10-19(28-4)16(11-15(13)22)23-21(27)20-14-7-5-6-8-17(14)25(3)24-20;1-10(2)16(25)8-11-6-7-15(18(20)23-11)24-19(26)13-9-22-17-12(13)4-3-5-14(17)21;1-10(2)16(24)8-11-7-13(20)15(9-14(11)21)22-19(25)18-12-5-3-4-6-17(12)26-23-18;1-10(2)16(24)7-12-6-14(21)18-17(8-12)25-19(23-18)22-15-9-13(20)5-4-11(15)3;1-11(2)16(23)9-13-8-14(20)18-17(10-13)24-19(22-18)21-15-7-5-4-6-12(15)3;1-10(2)15(23)9-11-6-7-14(13(20)8-11)21-18-22-17-12(19)4-3-5-16(17)24-18;1-10(2)16(23)8-11-7-12(19)15(9-13(11)20)22-18-21-14-5-3-4-6-17(14)24-18/h5-8,10-12H,9H2,1-4H3,(H,23,27);3-7,9-10,22H,8H2,1-2H3,(H,24,26);3-7,9-10H,8H2,1-2H3,(H,22,25);4-6,8-10H,7H2,1-3H3,(H,22,23);4-8,10-11H,9H2,1-3H3,(H,21,22);3-8,10H,9H2,1-2H3,(H,21,22);3-7,9-10H,8H2,1-2H3,(H,21,22).

What are the key properties of 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one has a molecular weight of 2577.46 g/mol, XLogP of 35.17, 36 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-chloro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-6-(3-methyl-2-oxobutyl)-3-pyridinyl]-7-fluoro-1H-indole-3-carboxamide;1-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[4-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one is sourced from PubChem (CID 160822401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).