4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C122H74Cl2F8N12O19S12 — CID 159243303

About 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 159243303) has the molecular formula C122H74Cl2F8N12O19S12 and a molecular weight of 2619.69 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 159243303
• Molecular Formula: C122H74Cl2F8N12O19S12
• Molecular Weight: 2619.69 g/mol
• Exact Mass: 2616.11
• IUPAC Name: 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3nc4c(F)cccc4s3)c2C(=O)O)c(F)c1.Cc1ccc(-c2csc(NC(=O)c3nc4ccc(C)cc4s3)c2C(=O)O)c(F)c1.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc2c1.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4F)c3C(=O)O)sc2c1.O=C(Nc1scc(-c2cc3ccccc3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2s1
• InChI: InChI=1S/C21H15FN2O3S2.C21H12N2O4S2.C20H12ClFN2O3S2.C20H13ClN2O3S2.C20H10F4N2O3S2.C20H12F2N2O3S2/c1-10-3-5-12(14(22)7-10)13-9-28-19(17(13)21(26)27)24-18(25)20-23-15-6-4-11(2)8-16(15)29-20;24-18(20-22-13-6-2-4-8-16(13)29-20)23-19-17(21(25)26)12(10-28-19)15-9-11-5-1-3-7-14(11)27-15;1-9-2-5-14-15(6-9)29-19(23-14)17(25)24-18-16(20(26)27)12(8-28-18)11-4-3-10(21)7-13(11)22;1-10-2-7-14-15(8-10)28-19(22-14)17(24)23-18-16(20(25)26)13(9-27-18)11-3-5-12(21)6-4-11;21-12-7-9(20(22,23)24)5-6-10(12)11-8-30-17(15(11)19(28)29)26-16(27)18-25-13-3-1-2-4-14(13)31-18;1-9-5-6-10(13(22)7-9)11-8-28-18(15(11)20(26)27)24-17(25)19-23-16-12(21)3-2-4-14(16)29-19/h3-9H,1-2H3,(H,24,25)(H,26,27);1-10H,(H,23,24)(H,25,26);2-8H,1H3,(H,24,25)(H,26,27);2-9H,1H3,(H,23,24)(H,25,26);1-8H,(H,26,27)(H,28,29);2-8H,1H3,(H,24,25)(H,26,27)
• InChIKey: KUJCJUPWAAOZFX-UHFFFAOYSA-N
• XLogP: 35.16
• TPSA: 488.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.69
LogP ≤ 5	35.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 159243303) is 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4c(F)cccc4s3)c2C(=O)O)c(F)c1.Cc1ccc(-c2csc(NC(=O)c3nc4ccc(C)cc4s3)c2C(=O)O)c(F)c1.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc2c1.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4F)c3C(=O)O)sc2c1.O=C(Nc1scc(-c2cc3ccccc3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2s1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is KUJCJUPWAAOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2.C21H12N2O4S2.C20H12ClFN2O3S2.C20H13ClN2O3S2.C20H10F4N2O3S2.C20H12F2N2O3S2/c1-10-3-5-12(14(22)7-10)13-9-28-19(17(13)21(26)27)24-18(25)20-23-15-6-4-11(2)8-16(15)29-20;24-18(20-22-13-6-2-4-8-16(13)29-20)23-19-17(21(25)26)12(10-28-19)15-9-11-5-1-3-7-14(11)27-15;1-9-2-5-14-15(6-9)29-19(23-14)17(25)24-18-16(20(26)27)12(8-28-18)11-4-3-10(21)7-13(11)22;1-10-2-7-14-15(8-10)28-19(22-14)17(24)23-18-16(20(25)26)13(9-27-18)11-3-5-12(21)6-4-11;21-12-7-9(20(22,23)24)5-6-10(12)11-8-30-17(15(11)19(28)29)26-16(27)18-25-13-3-1-2-4-14(13)31-18;1-9-5-6-10(13(22)7-9)11-8-28-18(15(11)20(26)27)24-17(25)19-23-16-12(21)3-2-4-14(16)29-19/h3-9H,1-2H3,(H,24,25)(H,26,27);1-10H,(H,23,24)(H,25,26);2-8H,1H3,(H,24,25)(H,26,27);2-9H,1H3,(H,23,24)(H,25,26);1-8H,(H,26,27)(H,28,29);2-8H,1H3,(H,24,25)(H,26,27).

What are the key properties of 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2619.69 g/mol, XLogP of 35.16, 24 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 159243303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).