2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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

C127H82Cl2F10N12O20S12 — CID 160546841

About 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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

2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 160546841) has the molecular formula C127H82Cl2F10N12O20S12 and a molecular weight of 2741.81 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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: 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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: 160546841
• Molecular Formula: C127H82Cl2F10N12O20S12
• Molecular Weight: 2741.81 g/mol
• Exact Mass: 2738.16
• IUPAC Name: 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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.COc1cccc2cc(-c3csc(NC(=O)c4nc5ccccc5s4)c3C(=O)O)oc12.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.C22H14N2O5S2.C21H13ClF2N2O3S2.2C21H14F2N2O3S2.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;1-28-14-7-4-5-11-9-15(29-18(11)14)12-10-30-20(17(12)22(26)27)24-19(25)21-23-13-6-2-3-8-16(13)31-21;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;1-9-3-6-14-13(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);2-10H,1H3,(H,24,25)(H,26,27);2-9H,1H3,(H,26,27)(H,28,29);2*3-8H,1-2H3,(H,25,26)(H,27,28);2-9H,1H3,(H,23,24)(H,25,26)
• InChIKey: QXNUJIBBQGBOPP-UHFFFAOYSA-N
• XLogP: 36.82
• TPSA: 498.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2741.81
LogP ≤ 5	36.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 160546841) is 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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.COc1cccc2cc(-c3csc(NC(=O)c4nc5ccccc5s4)c3C(=O)O)oc12.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 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 QXNUJIBBQGBOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O3S2.C22H14N2O5S2.C21H13ClF2N2O3S2.2C21H14F2N2O3S2.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;1-28-14-7-4-5-11-9-15(29-18(11)14)12-10-30-20(17(12)22(26)27)24-19(25)21-23-13-6-2-3-8-16(13)31-21;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;1-9-3-6-14-13(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);2-10H,1H3,(H,24,25)(H,26,27);2-9H,1H3,(H,26,27)(H,28,29);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 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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?

2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 2741.81 g/mol, XLogP of 36.82, 27 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazole-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-[(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 160546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).