2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid

C163H95BrCl4F2N12O29S16 — CID 159693680

About 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid

2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid (PubChem CID 159693680) has the molecular formula C163H95BrCl4F2N12O29S16 and a molecular weight of 3458.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid
• PubChem CID: 159693680
• Molecular Formula: C163H95BrCl4F2N12O29S16
• Molecular Weight: 3458.39 g/mol
• Exact Mass: 3451.98
• IUPAC Name: 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid
• SMILES: COc1cc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)ccc1Cl.O=C(Cc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2ncsc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncsc2c1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)cc1
• InChI: InChI=1S/C21H14ClNO4S2.2C21H12N2O5S2.C21H12N2O3S2.C20H12BrNO3S2.2C20H11ClFNO3S2.C19H11ClN2O3S2/c1-27-17-7-11(2-4-14(17)22)13-9-28-19(20(13)21(25)26)8-16(24)12-3-5-18-15(6-12)23-10-29-18;24-14-3-1-2-10-7-15(28-18(10)14)12-8-29-20(17(12)21(26)27)23-19(25)11-4-5-16-13(6-11)22-9-30-16;24-14-3-1-2-10-6-15(28-18(10)14)12-8-29-20(17(12)21(26)27)23-19(25)11-4-5-13-16(7-11)30-9-22-13;1-22-14-5-2-12(3-6-14)15-10-27-19(20(15)21(25)26)9-17(24)13-4-7-18-16(8-13)23-11-28-18;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;2*21-13-3-1-10(5-14(13)22)12-8-27-18(19(12)20(25)26)7-16(24)11-2-4-17-15(6-11)23-9-28-17;20-12-4-1-10(2-5-12)13-8-26-18(16(13)19(24)25)22-17(23)11-3-6-14-15(7-11)27-9-21-14/h2-7,9-10H,8H2,1H3,(H,25,26);2*1-9,24H,(H,23,25)(H,26,27);2-8,10-11H,9H2,(H,25,26);1-7,9-10H,8H2,(H,24,25);2*1-6,8-9H,7H2,(H,25,26);1-9H,(H,22,23)(H,24,25)
• InChIKey: MWSPSEXCXRLWBE-UHFFFAOYSA-N
• XLogP: 45.79
• TPSA: 654.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 38
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3458.39
LogP ≤ 5	45.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid (CID 159693680) is 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid.

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

The canonical SMILES for 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid is COc1cc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)ccc1Cl.O=C(Cc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2scnc2c1.O=C(Cc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2ncsc2c1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2ncsc2c1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)cc1.

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

The InChIKey is MWSPSEXCXRLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S2.2C21H12N2O5S2.C21H12N2O3S2.C20H12BrNO3S2.2C20H11ClFNO3S2.C19H11ClN2O3S2/c1-27-17-7-11(2-4-14(17)22)13-9-28-19(20(13)21(25)26)8-16(24)12-3-5-18-15(6-12)23-10-29-18;24-14-3-1-2-10-7-15(28-18(10)14)12-8-29-20(17(12)21(26)27)23-19(25)11-4-5-16-13(6-11)22-9-30-16;24-14-3-1-2-10-6-15(28-18(10)14)12-8-29-20(17(12)21(26)27)23-19(25)11-4-5-13-16(7-11)30-9-22-13;1-22-14-5-2-12(3-6-14)15-10-27-19(20(15)21(25)26)9-17(24)13-4-7-18-16(8-13)23-11-28-18;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;2*21-13-3-1-10(5-14(13)22)12-8-27-18(19(12)20(25)26)7-16(24)11-2-4-17-15(6-11)23-9-28-17;20-12-4-1-10(2-5-12)13-8-26-18(16(13)19(24)25)22-17(23)11-3-6-14-15(7-11)27-9-21-14/h2-7,9-10H,8H2,1H3,(H,25,26);2*1-9,24H,(H,23,25)(H,26,27);2-8,10-11H,9H2,(H,25,26);1-7,9-10H,8H2,(H,24,25);2*1-6,8-9H,7H2,(H,25,26);1-9H,(H,22,23)(H,24,25).

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

2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid has a molecular weight of 3458.39 g/mol, XLogP of 45.79, 38 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazole-6-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-6-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-bromophenyl)thiophene-3-carboxylic acid;bis(2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid);2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzothiazol-5-yl)-2-oxoethyl]-4-(4-isocyanophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159693680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).