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

C122H75BrCl3FN8O20S11 — CID 158561498

IUPAC4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)cc1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)CC=N2.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2sccc2c1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1csc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H14ClNO3S.C21H13ClO3S2.C21H12N2O5S2.C20H11ClFNO3S2.C20H14N2O3S2.C19H11BrN2O3S2/c22-16-4-1-12(2-5-16)20-19(21(25)26)15(11-27-20)10-18(24)14-3-6-17-13(9-14)7-8-23-17;22-16-4-1-12(2-5-16)20-19(21(24)25)15(11-27-20)10-17(23)13-3-6-18-14(9-13)7-8-26-18;24-13-6-3-4-10-8-14(28-17(10)13)18-16(21(26)27)12(9-29-18)22-19(25)20-23-11-5-1-2-7-15(11)30-20;21-12-6-4-10(5-7-12)18-16(20(25)26)11(9-27-18)8-14(24)19-23-17-13(22)2-1-3-15(17)28-19;1-11-6-8-12(9-7-11)17-16(20(24)25)14(10-26-17)21-18(23)19-22-13-4-2-3-5-15(13)27-19;20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-6,8-9,11H,7,10H2,(H,25,26);1-9,11H,10H2,(H,24,25);1-9,24H,(H,22,25)(H,26,27);1-7,9H,8H2,(H,25,26);2-10H,1H3,(H,21,23)(H,24,25);1-9H,(H,21,23)(H,24,25)
InChIKeyHQYDXPBHOFCUKK-UHFFFAOYSA-N
MW2530.98 g/mol
LogP34.25
Rot. Bonds27

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

4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 158561498) has the molecular formula C122H75BrCl3FN8O20S11 and a molecular weight of 2530.98 g/mol. Its IUPAC name is 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID158561498
Molecular FormulaC122H75BrCl3FN8O20S11
Molecular Weight2530.98 g/mol
Exact Mass2526.03
IUPAC Name4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)cc1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)CC=N2.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2sccc2c1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1csc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H14ClNO3S.C21H13ClO3S2.C21H12N2O5S2.C20H11ClFNO3S2.C20H14N2O3S2.C19H11BrN2O3S2/c22-16-4-1-12(2-5-16)20-19(21(25)26)15(11-27-20)10-18(24)14-3-6-17-13(9-14)7-8-23-17;22-16-4-1-12(2-5-16)20-19(21(24)25)15(11-27-20)10-17(23)13-3-6-18-14(9-13)7-8-26-18;24-13-6-3-4-10-8-14(28-17(10)13)18-16(21(26)27)12(9-29-18)22-19(25)20-23-11-5-1-2-7-15(11)30-20;21-12-6-4-10(5-7-12)18-16(20(25)26)11(9-27-18)8-14(24)19-23-17-13(22)2-1-3-15(17)28-19;1-11-6-8-12(9-7-11)17-16(20(24)25)14(10-26-17)21-18(23)19-22-13-4-2-3-5-15(13)27-19;20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-6,8-9,11H,7,10H2,(H,25,26);1-9,11H,10H2,(H,24,25);1-9,24H,(H,22,25)(H,26,27);1-7,9H,8H2,(H,25,26);2-10H,1H3,(H,21,23)(H,24,25);1-9H,(H,21,23)(H,24,25)
InChIKeyHQYDXPBHOFCUKK-UHFFFAOYSA-N
XLogP34.25
TPSA459.60 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002530.98
LogP ≤ 534.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 158561498) is 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)cc1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)CC=N2.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2sccc2c1.O=C(Cc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2c(F)cccc2s1.O=C(Nc1csc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2s1.O=C(Nc1csc(-c2ccc(Br)cc2)c1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is HQYDXPBHOFCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S.C21H13ClO3S2.C21H12N2O5S2.C20H11ClFNO3S2.C20H14N2O3S2.C19H11BrN2O3S2/c22-16-4-1-12(2-5-16)20-19(21(25)26)15(11-27-20)10-18(24)14-3-6-17-13(9-14)7-8-23-17;22-16-4-1-12(2-5-16)20-19(21(24)25)15(11-27-20)10-17(23)13-3-6-18-14(9-13)7-8-26-18;24-13-6-3-4-10-8-14(28-17(10)13)18-16(21(26)27)12(9-29-18)22-19(25)20-23-11-5-1-2-7-15(11)30-20;21-12-6-4-10(5-7-12)18-16(20(25)26)11(9-27-18)8-14(24)19-23-17-13(22)2-1-3-15(17)28-19;1-11-6-8-12(9-7-11)17-16(20(24)25)14(10-26-17)21-18(23)19-22-13-4-2-3-5-15(13)27-19;20-11-7-5-10(6-8-11)16-15(19(24)25)13(9-26-16)21-17(23)18-22-12-3-1-2-4-14(12)27-18/h1-6,8-9,11H,7,10H2,(H,25,26);1-9,11H,10H2,(H,24,25);1-9,24H,(H,22,25)(H,26,27);1-7,9H,8H2,(H,25,26);2-10H,1H3,(H,21,23)(H,24,25);1-9H,(H,21,23)(H,24,25).
What are the key properties of 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 2530.98 g/mol, XLogP of 34.25, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;4-(1,3-benzothiazole-2-carbonylamino)-2-(4-methylphenyl)thiophene-3-carboxylic acid;4-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-2-(4-chlorophenyl)thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(4-fluoro-1,3-benzothiazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(4-chlorophenyl)-4-[2-(3H-indol-5-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 158561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).