4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

C105H85F2N5O16S8 — CID 167605006

About 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167605006) has the molecular formula C105H85F2N5O16S8 and a molecular weight of 1967.39 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• PubChem CID: 167605006
• Molecular Formula: C105H85F2N5O16S8
• Molecular Weight: 1967.39 g/mol
• Exact Mass: 1965.37
• IUPAC Name: 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• SMILES: Cc1sncc1-c1ccc(-c2cccc(F)c2)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-c2cccc(F)c2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1
• InChI: InChI=1S/C27H22FNO4S2.C26H20FNO4S2.C26H22N2O4S2.C26H21NO4S2/c1-16-25(14-29-34-16)19-7-9-23(18-3-2-4-22(28)12-18)21(11-19)15-35(32,33)26-13-20(27(30)31)8-10-24(26)17-5-6-17;27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16;1-16-24(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;28-26(29)20-9-11-23(18-6-7-18)25(15-20)33(30,31)16-21-14-19(24-12-13-27-32-24)8-10-22(21)17-4-2-1-3-5-17/h2-4,7-14,17H,5-6,15H2,1H3,(H,30,31);1-3,6-14,16H,4-5,15H2,(H,29,30);2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-5,8-15,18H,6-7,16H2,(H,28,29)
• InChIKey: KGMHWFQALURFGM-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 350.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.39
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167605006) is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

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

The canonical SMILES for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is Cc1sncc1-c1ccc(-c2cccc(F)c2)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-c2cccc(F)c2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1.

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

The InChIKey is KGMHWFQALURFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S2.C26H20FNO4S2.C26H22N2O4S2.C26H21NO4S2/c1-16-25(14-29-34-16)19-7-9-23(18-3-2-4-22(28)12-18)21(11-19)15-35(32,33)26-13-20(27(30)31)8-10-24(26)17-5-6-17;27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16;1-16-24(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;28-26(29)20-9-11-23(18-6-7-18)25(15-20)33(30,31)16-21-14-19(24-12-13-27-32-24)8-10-22(21)17-4-2-1-3-5-17/h2-4,7-14,17H,5-6,15H2,1H3,(H,30,31);1-3,6-14,16H,4-5,15H2,(H,29,30);2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-5,8-15,18H,6-7,16H2,(H,28,29).

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

4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1967.39 g/mol, XLogP of 24.40, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167605006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).