3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

C102H85ClN6O16S10 — CID 167627924

About 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167627924) has the molecular formula C102H85ClN6O16S10 and a molecular weight of 2006.95 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• PubChem CID: 167627924
• Molecular Formula: C102H85ClN6O16S10
• Molecular Weight: 2006.95 g/mol
• Exact Mass: 2004.29
• IUPAC Name: 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• SMILES: Cc1ccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.Cc1cnsc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cc1sncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1
• InChI: InChI=1S/C26H22N2O4S2.C26H23NO4S3.C25H20ClNO4S3.C25H20N2O4S2/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17;1-15-3-10-24(32-15)21-8-6-18(23-13-27-33-16(23)2)11-20(21)14-34(30,31)25-12-19(26(28)29)7-9-22(25)17-4-5-17;1-14-12-27-33-24(14)16-4-6-19(21-8-9-23(26)32-21)18(10-16)13-34(30,31)22-11-17(25(28)29)5-7-20(22)15-2-3-15;28-25(29)18-7-9-21(16-4-5-16)24(14-18)33(30,31)15-19-13-17(23-10-12-27-32-23)6-8-20(19)22-3-1-2-11-26-22/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);3,6-13,17H,4-5,14H2,1-2H3,(H,28,29);4-12,15H,2-3,13H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,28,29)
• InChIKey: NJHNKAAMZNUBTB-UHFFFAOYSA-N
• XLogP: 24.91
• TPSA: 363.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.95
LogP ≤ 5	24.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?

The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167627924) is 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?

The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is Cc1ccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.Cc1cnsc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cc1sncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1.

What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?

The InChIKey is NJHNKAAMZNUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2.C26H23NO4S3.C25H20ClNO4S3.C25H20N2O4S2/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17;1-15-3-10-24(32-15)21-8-6-18(23-13-27-33-16(23)2)11-20(21)14-34(30,31)25-12-19(26(28)29)7-9-22(25)17-4-5-17;1-14-12-27-33-24(14)16-4-6-19(21-8-9-23(26)32-21)18(10-16)13-34(30,31)22-11-17(25(28)29)5-7-20(22)15-2-3-15;28-25(29)18-7-9-21(16-4-5-16)24(14-18)33(30,31)15-19-13-17(23-10-12-27-32-23)6-8-20(19)22-3-1-2-11-26-22/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);3,6-13,17H,4-5,14H2,1-2H3,(H,28,29);4-12,15H,2-3,13H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,28,29).

What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?

3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 2006.95 g/mol, XLogP of 24.91, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(4-methyl-1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167627924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).