3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

C103H88N6O16S7 — CID 167604609

About 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167604609) has the molecular formula C103H88N6O16S7 and a molecular weight of 1890.33 g/mol. Its IUPAC name is 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
• PubChem CID: 167604609
• Molecular Formula: C103H88N6O16S7
• Molecular Weight: 1890.33 g/mol
• Exact Mass: 1888.43
• IUPAC Name: 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
• SMILES: CC1=CC=C(c2ccc(-c3ccns3)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)C1.Cc1sncc1-c1ccc(-c2ccccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2C2=CC=CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3cn[nH]c3)ccc2-c2ccccn2)c1
• InChI: InChI=1S/C27H23NO4S2.C26H23NO4S2.C25H21N3O4S.C25H21NO4S2/c1-17-25(15-28-33-17)20-9-11-23(18-5-3-2-4-6-18)22(13-20)16-34(31,32)26-14-21(27(29)30)10-12-24(26)19-7-8-19;1-16-2-3-18(12-16)22-8-6-19(24-10-11-27-32-24)13-21(22)15-33(30,31)25-14-20(26(28)29)7-9-23(25)17-4-5-17;29-25(30)18-7-9-22(16-4-5-16)24(12-18)33(31,32)15-19-11-17(20-13-27-28-14-20)6-8-21(19)23-3-1-2-10-26-23;27-25(28)19-8-10-22(17-5-6-17)24(14-19)32(29,30)15-20-13-18(23-11-12-26-31-23)7-9-21(20)16-3-1-2-4-16/h2-6,9-15,19H,7-8,16H2,1H3,(H,29,30);2-3,6-11,13-14,17H,4-5,12,15H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,27,28)(H,29,30);1-3,7-14,17H,4-6,15H2,(H,27,28)
• InChIKey: KEZNHQXMJRTEIS-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 366.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.33
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?

The IUPAC name of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (CID 167604609) is 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.

What is the SMILES notation for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?

The canonical SMILES for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is CC1=CC=C(c2ccc(-c3ccns3)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)C1.Cc1sncc1-c1ccc(-c2ccccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2C2=CC=CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3cn[nH]c3)ccc2-c2ccccn2)c1.

What is the InChIKey of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?

The InChIKey is KEZNHQXMJRTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S2.C26H23NO4S2.C25H21N3O4S.C25H21NO4S2/c1-17-25(15-28-33-17)20-9-11-23(18-5-3-2-4-6-18)22(13-20)16-34(31,32)26-14-21(27(29)30)10-12-24(26)19-7-8-19;1-16-2-3-18(12-16)22-8-6-19(24-10-11-27-32-24)13-21(22)15-33(30,31)25-14-20(26(28)29)7-9-23(25)17-4-5-17;29-25(30)18-7-9-22(16-4-5-16)24(12-18)33(31,32)15-19-11-17(20-13-27-28-14-20)6-8-21(19)23-3-1-2-10-26-23;27-25(28)19-8-10-22(17-5-6-17)24(14-19)32(29,30)15-20-13-18(23-11-12-26-31-23)7-9-21(20)16-3-1-2-4-16/h2-6,9-15,19H,7-8,16H2,1H3,(H,29,30);2-3,6-11,13-14,17H,4-5,12,15H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,27,28)(H,29,30);1-3,7-14,17H,4-6,15H2,(H,27,28).

What are the key properties of 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?

3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 1890.33 g/mol, XLogP of 22.82, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-cyclopenta-1,3-dien-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(1H-pyrazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167604609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).