2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid

2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 159392894) has the molecular formula C82H49Cl3F2N6O14S8 and a molecular weight of 1743.21 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name	2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID	159392894
Molecular Formula	C82H49Cl3F2N6O14S8
Molecular Weight	1743.21 g/mol
Exact Mass	1740.01
IUPAC Name	2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILES	COc1cccc2cc(-c3csc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2scnc2c1
InChI	InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C20H12ClNO3S2.C19H10Cl2N2O3S2/c1-28-15-4-2-3-11-8-16(29-19(11)15)13-9-30-21(18(13)22(26)27)24-20(25)12-5-6-17-14(7-12)23-10-31-17;1-10-2-4-12(20(23)19(10)22)13-8-28-17(18(13)21(26)27)7-15(25)11-3-5-16-14(6-11)24-9-29-16;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;20-12-3-1-9(5-13(12)21)11-7-27-18(16(11)19(25)26)23-17(24)10-2-4-15-14(6-10)22-8-28-15/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);1-7,9-10H,8H2,(H,24,25);1-8H,(H,23,24)(H,25,26)
InChIKey	LMIQKUIZOIQIAW-UHFFFAOYSA-N
XLogP	23.55
TPSA	315.47 Å²
H-Bond Donors	6
H-Bond Acceptors	22
Rotatable Bonds	19
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.21
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 159392894) is 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is COc1cccc2cc(-c3csc(NC(=O)c4ccc5scnc5c4)c3C(=O)O)oc12.Cc1ccc(-c2csc(CC(=O)c3ccc4scnc4c3)c2C(=O)O)c(F)c1F.O=C(Cc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2scnc2c1.O=C(Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O)c1ccc2scnc2c1.

What is the InChIKey of 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The InChIKey is LMIQKUIZOIQIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5S2.C21H13F2NO3S2.C20H12ClNO3S2.C19H10Cl2N2O3S2/c1-28-15-4-2-3-11-8-16(29-19(11)15)13-9-30-21(18(13)22(26)27)24-20(25)12-5-6-17-14(7-12)23-10-31-17;1-10-2-4-12(20(23)19(10)22)13-8-28-17(18(13)21(26)27)7-15(25)11-3-5-16-14(6-11)24-9-29-16;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;20-12-3-1-9(5-13(12)21)11-7-27-18(16(11)19(25)26)23-17(24)10-2-4-15-14(6-10)22-8-28-15/h2-10H,1H3,(H,24,25)(H,26,27);2-6,8-9H,7H2,1H3,(H,26,27);1-7,9-10H,8H2,(H,24,25);1-8H,(H,23,24)(H,25,26).

What are the key properties of 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

Where does this data come from?

All data for 2-(1,3-benzothiazole-5-carbonylamino)-4-(3,4-dichlorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-5-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)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-5-yl)-2-oxoethyl]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159392894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).