3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C94H72Cl3FN8O17S6 — CID 167608616

IUPAC3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21ClN2O5S.C26H21ClN2O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c1-15-22(13-29-34-15)21-10-18(20(12-23(21)27)24-4-2-3-9-28-24)14-35(32,33)25-11-17(26(30)31)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12;22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,16H,4-5,14-15H2,(H,30,31);3-9,12H,1-2,11H2,(H,25,26);3-7,9,11-12H,1-2,10H2,(H,25,26)
InChIKeyKSMVLGKZFXLAHW-UHFFFAOYSA-N
MW1903.41 g/mol
LogP20.59
Rot. Bonds26

About 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167608616) has the molecular formula C94H72Cl3FN8O17S6 and a molecular weight of 1903.41 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167608616
Molecular FormulaC94H72Cl3FN8O17S6
Molecular Weight1903.41 g/mol
Exact Mass1900.24
IUPAC Name3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21ClN2O5S.C26H21ClN2O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c1-15-22(13-29-34-15)21-10-18(20(12-23(21)27)24-4-2-3-9-28-24)14-35(32,33)25-11-17(26(30)31)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12;22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,16H,4-5,14-15H2,(H,30,31);3-9,12H,1-2,11H2,(H,25,26);3-7,9,11-12H,1-2,10H2,(H,25,26)
InChIKeyKSMVLGKZFXLAHW-UHFFFAOYSA-N
XLogP20.59
TPSA423.29 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.41
LogP ≤ 520.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

3-[(4-Chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
CID 167577733
3-[[4-Chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(4-chloro-5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633646
3-[[4-Chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167572759
3-[[2-(5-Chlorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(5-methylthiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167593692
3-[[5-Cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
CID 167613314
3-[[4-Chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167623486
3-[[2-(5-Chlorothiophen-2-yl)-5-cyano-4-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridazin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167664505

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167608616) is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(Cl)cc2-c2ccccn2)c1.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is KSMVLGKZFXLAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S.C26H21ClN2O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c1-15-22(13-29-34-15)21-10-18(20(12-23(21)27)24-4-2-3-9-28-24)14-35(32,33)25-11-17(26(30)31)7-8-19(25)16-5-6-16;27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16;22-18-9-17(20-24-5-6-29-20)15(7-14(18)10-23)11-30(27,28)19-8-13(21(25)26)3-4-16(19)12-1-2-12;22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,16H,4-5,14-15H2,(H,30,31);3-9,12H,1-2,11H2,(H,25,26);3-7,9,11-12H,1-2,10H2,(H,25,26).
What are the key properties of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 1903.41 g/mol, XLogP of 20.59, 26 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167608616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).