4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C126H82Cl2F12N12O19S12 — CID 157079352

About 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 157079352) has the molecular formula C126H82Cl2F12N12O19S12 and a molecular weight of 2751.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 157079352
• Molecular Formula: C126H82Cl2F12N12O19S12
• Molecular Weight: 2751.79 g/mol
• Exact Mass: 2748.17
• IUPAC Name: 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: CC(F)(F)c1ccc2sc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc2c1.COc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1.Cc1ccc(-c2csc(NC(=O)c3nc4cc(C(C)(F)F)ccc4s3)c2C(=O)O)c(F)c1F.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1.Cc1ccc2sc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)nc2c1.Cc1ccc2sc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc2c1
• InChI: InChI=1S/C22H14F4N2O3S2.C21H13ClF2N2O3S2.C21H14F2N2O4S2.2C21H14F2N2O3S2.C20H13ClN2O3S2/c1-9-3-5-11(17(24)16(9)23)12-8-32-19(15(12)21(30)31)28-18(29)20-27-13-7-10(22(2,25)26)4-6-14(13)33-20;1-21(23,24)11-4-7-15-14(8-11)25-19(31-15)17(27)26-18-16(20(28)29)13(9-30-18)10-2-5-12(22)6-3-10;1-9-3-5-11(17(23)16(9)22)12-8-30-19(15(12)21(27)28)25-18(26)20-24-13-6-4-10(29-2)7-14(13)31-20;1-9-3-6-14-13(7-9)24-20(30-14)18(26)25-19-15(21(27)28)12(8-29-19)11-5-4-10(2)16(22)17(11)23;1-9-3-6-13-14(7-9)30-20(24-13)18(26)25-19-15(21(27)28)12(8-29-19)11-5-4-10(2)16(22)17(11)23;1-10-2-7-15-14(8-10)22-19(28-15)17(24)23-18-16(20(25)26)13(9-27-18)11-3-5-12(21)6-4-11/h3-8H,1-2H3,(H,28,29)(H,30,31);2-9H,1H3,(H,26,27)(H,28,29);3-8H,1-2H3,(H,25,26)(H,27,28);2*3-8H,1-2H3,(H,25,26)(H,27,28);2-9H,1H3,(H,23,24)(H,25,26)
• InChIKey: ADIQHQVMJRNUST-UHFFFAOYSA-N
• XLogP: 36.66
• TPSA: 484.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2751.79
LogP ≤ 5	36.66
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-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 157079352) is 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is CC(F)(F)c1ccc2sc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc2c1.COc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1.Cc1ccc(-c2csc(NC(=O)c3nc4cc(C(C)(F)F)ccc4s3)c2C(=O)O)c(F)c1F.Cc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1.Cc1ccc2sc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)nc2c1.Cc1ccc2sc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nc2c1.

What is the InChIKey of 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is ADIQHQVMJRNUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O3S2.C21H13ClF2N2O3S2.C21H14F2N2O4S2.2C21H14F2N2O3S2.C20H13ClN2O3S2/c1-9-3-5-11(17(24)16(9)23)12-8-32-19(15(12)21(30)31)28-18(29)20-27-13-7-10(22(2,25)26)4-6-14(13)33-20;1-21(23,24)11-4-7-15-14(8-11)25-19(31-15)17(27)26-18-16(20(28)29)13(9-30-18)10-2-5-12(22)6-3-10;1-9-3-5-11(17(23)16(9)22)12-8-30-19(15(12)21(27)28)25-18(26)20-24-13-6-4-10(29-2)7-14(13)31-20;1-9-3-6-14-13(7-9)24-20(30-14)18(26)25-19-15(21(27)28)12(8-29-19)11-5-4-10(2)16(22)17(11)23;1-9-3-6-13-14(7-9)30-20(24-13)18(26)25-19-15(21(27)28)12(8-29-19)11-5-4-10(2)16(22)17(11)23;1-10-2-7-15-14(8-10)22-19(28-15)17(24)23-18-16(20(25)26)13(9-27-18)11-3-5-12(21)6-4-11/h3-8H,1-2H3,(H,28,29)(H,30,31);2-9H,1H3,(H,26,27)(H,28,29);3-8H,1-2H3,(H,25,26)(H,27,28);2*3-8H,1-2H3,(H,25,26)(H,27,28);2-9H,1H3,(H,23,24)(H,25,26).

What are the key properties of 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 2751.79 g/mol, XLogP of 36.66, 27 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[[5-(1,1-difluoroethyl)-1,3-benzothiazole-2-carbonyl]amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 157079352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).