4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C77H40Cl3F7N8O12S8 — CID 161488788

About 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 161488788) has the molecular formula C77H40Cl3F7N8O12S8 and a molecular weight of 1765.09 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 161488788
• Molecular Formula: C77H40Cl3F7N8O12S8
• Molecular Weight: 1765.09 g/mol
• Exact Mass: 1761.95
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3nc4c(F)cccc4s3)c2C(=O)O)c(F)c1F.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2s1.O=C(Nc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2cccc(F)c2s1
• InChI: InChI=1S/C20H11F3N2O3S2.C19H9ClF2N2O3S2.2C19H10ClFN2O3S2/c1-8-5-6-9(15(23)14(8)22)10-7-29-18(13(10)20(27)28)25-17(26)19-24-16-11(21)3-2-4-12(16)30-19;20-8-4-5-9(12(22)6-8)10-7-28-17(14(10)19(26)27)24-16(25)18-23-13-3-1-2-11(21)15(13)29-18;20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-15-12(21)2-1-3-13(15)28-18;20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-13-3-1-2-12(21)15(13)28-18/h2-7H,1H3,(H,25,26)(H,27,28);1-7H,(H,24,25)(H,26,27);2*1-8H,(H,23,24)(H,25,26)
• InChIKey: WFIFUNHEWJUILU-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 317.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.09
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 161488788) is 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4c(F)cccc4s3)c2C(=O)O)c(F)c1F.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2s1.O=C(Nc1scc(-c2ccc(Cl)cc2F)c1C(=O)O)c1nc2cccc(F)c2s1.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is WFIFUNHEWJUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S2.C19H9ClF2N2O3S2.2C19H10ClFN2O3S2/c1-8-5-6-9(15(23)14(8)22)10-7-29-18(13(10)20(27)28)25-17(26)19-24-16-11(21)3-2-4-12(16)30-19;20-8-4-5-9(12(22)6-8)10-7-28-17(14(10)19(26)27)24-16(25)18-23-13-3-1-2-11(21)15(13)29-18;20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-15-12(21)2-1-3-13(15)28-18;20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-13-3-1-2-12(21)15(13)28-18/h2-7H,1H3,(H,25,26)(H,27,28);1-7H,(H,24,25)(H,26,27);2*1-8H,(H,23,24)(H,25,26).

What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 1765.09 g/mol, XLogP of 23.14, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 161488788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).