2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C141H86BrCl4FN10O23S14 — CID 157159053

About 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 157159053) has the molecular formula C141H86BrCl4FN10O23S14 and a molecular weight of 2977.94 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• PubChem CID: 157159053
• Molecular Formula: C141H86BrCl4FN10O23S14
• Molecular Weight: 2977.94 g/mol
• Exact Mass: 2971.99
• IUPAC Name: 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)cc1.Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncsc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1
• InChI: InChI=1S/C21H14ClNO3S2.C21H12N2O5S2.C20H11ClFNO3S2.2C20H12ClNO3S2.C20H14N2O3S2.C19H11BrN2O3S2/c1-11-2-7-15-17(8-11)28-20(23-15)16(24)9-18-19(21(25)26)14(10-27-18)12-3-5-13(22)6-4-12;24-13-6-3-4-10-8-14(28-17(10)13)11-9-29-19(16(11)21(26)27)23-18(25)20-22-12-5-1-2-7-15(12)30-20;21-11-6-4-10(5-7-11)12-9-27-16(17(12)20(25)26)8-14(24)19-23-18-13(22)2-1-3-15(18)28-19;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-17-15(7-12)22-10-27-17;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-15-17(7-12)27-10-22-15;1-11-6-8-12(9-7-11)13-10-26-18(16(13)20(24)25)22-17(23)19-21-14-4-2-3-5-15(14)27-19;20-11-7-5-10(6-8-11)12-9-26-17(15(12)19(24)25)22-16(23)18-21-13-3-1-2-4-14(13)27-18/h2-8,10H,9H2,1H3,(H,25,26);1-9,24H,(H,23,25)(H,26,27);1-7,9H,8H2,(H,25,26);2*1-7,9-10H,8H2,(H,24,25);2-10H,1H3,(H,22,23)(H,24,25);1-9H,(H,22,23)(H,24,25)
• InChIKey: AMDRSESTXPTJRM-UHFFFAOYSA-N
• XLogP: 40.10
• TPSA: 540.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2977.94
LogP ≤ 5	40.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

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-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 157159053) is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)cc1.Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncsc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

The InChIKey is AMDRSESTXPTJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S2.C21H12N2O5S2.C20H11ClFNO3S2.2C20H12ClNO3S2.C20H14N2O3S2.C19H11BrN2O3S2/c1-11-2-7-15-17(8-11)28-20(23-15)16(24)9-18-19(21(25)26)14(10-27-18)12-3-5-13(22)6-4-12;24-13-6-3-4-10-8-14(28-17(10)13)11-9-29-19(16(11)21(26)27)23-18(25)20-22-12-5-1-2-7-15(12)30-20;21-11-6-4-10(5-7-11)12-9-27-16(17(12)20(25)26)8-14(24)19-23-18-13(22)2-1-3-15(18)28-19;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-17-15(7-12)22-10-27-17;21-13-4-1-11(2-5-13)14-9-26-18(19(14)20(24)25)8-16(23)12-3-6-15-17(7-12)27-10-22-15;1-11-6-8-12(9-7-11)13-10-26-18(16(13)20(24)25)22-17(23)19-21-14-4-2-3-5-15(14)27-19;20-11-7-5-10(6-8-11)12-9-26-17(15(12)19(24)25)22-16(23)18-21-13-3-1-2-4-14(13)27-18/h2-8,10H,9H2,1H3,(H,25,26);1-9,24H,(H,23,25)(H,26,27);1-7,9H,8H2,(H,25,26);2*1-7,9-10H,8H2,(H,24,25);2-10H,1H3,(H,22,23)(H,24,25);1-9H,(H,22,23)(H,24,25).

What are the key properties of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?

2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 2977.94 g/mol, XLogP of 40.10, 32 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-bromophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-6-yl)-2-oxoethyl]-4-(4-chlorophenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 157159053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).