4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C98H82F4N6O16S7 — CID 167538202

IUPAC4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cc1sncc1-c1ccc(C2=CC=C(F)C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)ccc2-n2cccc2)c1
InChIInChI=1S/C26H22FNO4S2.C26H22N2O4S2.C25H22N2O4S.C21H16F3NO4S2/c1-15-24(13-28-33-15)17-5-8-22(18-4-7-21(27)11-18)20(10-17)14-34(31,32)25-12-19(26(29)30)6-9-23(25)16-2-3-16;1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;28-25(29)19-5-7-22(17-3-4-17)24(14-19)32(30,31)16-21-13-18(20-9-10-26-15-20)6-8-23(21)27-11-1-2-12-27;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,29,30);2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-2,5-14,17H,3-4,15-16H2,(H,28,29);3-10,12H,1-2,11H2,(H,26,27)
InChIKeyAVCSMIZZSMHVGM-UHFFFAOYSA-N
MW1900.22 g/mol
LogP21.91
Rot. Bonds27

About 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167538202) has the molecular formula C98H82F4N6O16S7 and a molecular weight of 1900.22 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167538202
Molecular FormulaC98H82F4N6O16S7
Molecular Weight1900.22 g/mol
Exact Mass1898.38
IUPAC Name4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cc1sncc1-c1ccc(C2=CC=C(F)C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)ccc2-n2cccc2)c1
InChIInChI=1S/C26H22FNO4S2.C26H22N2O4S2.C25H22N2O4S.C21H16F3NO4S2/c1-15-24(13-28-33-15)17-5-8-22(18-4-7-21(27)11-18)20(10-17)14-34(31,32)25-12-19(26(29)30)6-9-23(25)16-2-3-16;1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;28-25(29)19-5-7-22(17-3-4-17)24(14-19)32(30,31)16-21-13-18(20-9-10-26-15-20)6-8-23(21)27-11-1-2-12-27;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,29,30);2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-2,5-14,17H,3-4,15-16H2,(H,28,29);3-10,12H,1-2,11H2,(H,26,27)
InChIKeyAVCSMIZZSMHVGM-UHFFFAOYSA-N
XLogP21.91
TPSA354.61 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.22
LogP ≤ 521.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167538202) is 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is Cc1sncc1-c1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.Cc1sncc1-c1ccc(C2=CC=C(F)C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccsn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is AVCSMIZZSMHVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S2.C26H22N2O4S2.C25H22N2O4S.C21H16F3NO4S2/c1-15-24(13-28-33-15)17-5-8-22(18-4-7-21(27)11-18)20(10-17)14-34(31,32)25-12-19(26(29)30)6-9-23(25)16-2-3-16;1-16-23(14-28-33-16)18-7-9-21(24-4-2-3-11-27-24)20(12-18)15-34(31,32)25-13-19(26(29)30)8-10-22(25)17-5-6-17;28-25(29)19-5-7-22(17-3-4-17)24(14-19)32(30,31)16-21-13-18(20-9-10-26-15-20)6-8-23(21)27-11-1-2-12-27;22-21(23,24)15-4-6-16(18-7-8-30-25-18)14(9-15)11-31(28,29)19-10-13(20(26)27)3-5-17(19)12-1-2-12/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,29,30);2-4,7-14,17H,5-6,15H2,1H3,(H,29,30);1-2,5-14,17H,3-4,15-16H2,(H,28,29);3-10,12H,1-2,11H2,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1900.22 g/mol, XLogP of 21.91, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167538202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).