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

C97H77Cl3N8O18S6 — CID 167623486

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-(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
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cc1oncc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21ClN2O5S.C25H19ClN2O4S2.C25H22N2O5S.C21H15ClN2O4S2/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;26-21-13-19(22-3-1-2-9-27-22)17(11-20(21)23-8-10-28-33-23)14-34(31,32)24-12-16(25(29)30)6-7-18(24)15-4-5-15;1-16-22(14-26-32-16)18-7-9-23(27-10-2-3-11-27)20(12-18)15-33(30,31)24-13-19(25(28)29)6-8-21(24)17-4-5-17;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/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,15H,4-5,14H2,(H,29,30);2-3,6-14,17H,4-5,15H2,1H3,(H,28,29);3-9,12H,1-2,11H2,(H,25,26)
InChIKeyMTOFRGAXPJOOQG-UHFFFAOYSA-N
MW1941.48 g/mol
LogP21.86
Rot. Bonds27

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-(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

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 (PubChem CID 167623486) has the molecular formula C97H77Cl3N8O18S6 and a molecular weight of 1941.48 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-(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.

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-(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
PubChem CID167623486
Molecular FormulaC97H77Cl3N8O18S6
Molecular Weight1941.48 g/mol
Exact Mass1938.27
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-(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
SMILESCc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cc1oncc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(Cl)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21ClN2O5S.C25H19ClN2O4S2.C25H22N2O5S.C21H15ClN2O4S2/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;26-21-13-19(22-3-1-2-9-27-22)17(11-20(21)23-8-10-28-33-23)14-34(31,32)24-12-16(25(29)30)6-7-18(24)15-4-5-15;1-16-22(14-26-32-16)18-7-9-23(27-10-2-3-11-27)20(12-18)15-33(30,31)24-13-19(25(28)29)6-8-21(24)17-4-5-17;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/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,15H,4-5,14H2,(H,29,30);2-3,6-14,17H,4-5,15H2,1H3,(H,28,29);3-9,12H,1-2,11H2,(H,25,26)
InChIKeyMTOFRGAXPJOOQG-UHFFFAOYSA-N
XLogP21.86
TPSA418.10 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.48
LogP ≤ 521.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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-(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 with MolForge

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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-(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?
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-(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) 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-(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.
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-(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?
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-(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 is Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cc1oncc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)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-(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?
The InChIKey is MTOFRGAXPJOOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S.C25H19ClN2O4S2.C25H22N2O5S.C21H15ClN2O4S2/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;26-21-13-19(22-3-1-2-9-27-22)17(11-20(21)23-8-10-28-33-23)14-34(31,32)24-12-16(25(29)30)6-7-18(24)15-4-5-15;1-16-22(14-26-32-16)18-7-9-23(27-10-2-3-11-27)20(12-18)15-33(30,31)24-13-19(25(28)29)6-8-21(24)17-4-5-17;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/h2-4,7-13,16H,5-6,14H2,1H3,(H,30,31);1-3,6-13,15H,4-5,14H2,(H,29,30);2-3,6-14,17H,4-5,15H2,1H3,(H,28,29);3-9,12H,1-2,11H2,(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-(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?
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 has a molecular weight of 1941.48 g/mol, XLogP of 21.86, 27 rotatable bonds, 4 hydrogen bond donors, and 24 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-(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 is sourced from PubChem (CID 167623486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).