3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

C100H81ClFN5O16S11 — CID 167680013

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.Cc1sncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1
InChIInChI=1S/C26H23NO4S3.C25H20FNO4S3.C25H20N2O4S2.C24H18ClNO4S3/c1-15-3-10-24(32-15)21-8-6-18(23-13-27-33-16(23)2)11-20(21)14-34(30,31)25-12-19(26(28)29)7-9-22(25)17-4-5-17;1-14-21(12-27-33-14)16-4-6-19(22-8-9-24(26)32-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;28-25(29)18-7-9-21(16-4-5-16)24(14-18)33(30,31)15-19-13-17(23-10-12-27-32-23)6-8-20(19)22-3-1-2-11-26-22;25-23-8-7-21(31-23)18-5-3-15(20-9-10-26-32-20)11-17(18)13-33(29,30)22-12-16(24(27)28)4-6-19(22)14-1-2-14/h3,6-13,17H,4-5,14H2,1-2H3,(H,28,29);4-12,15H,2-3,13H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,28,29);3-12,14H,1-2,13H2,(H,27,28)
InChIKeyVJVHOKHCYXNRBB-UHFFFAOYSA-N
MW2015.95 g/mol
LogP25.40
Rot. Bonds28

About 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167680013) has the molecular formula C100H81ClFN5O16S11 and a molecular weight of 2015.95 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167680013
Molecular FormulaC100H81ClFN5O16S11
Molecular Weight2015.95 g/mol
Exact Mass2013.23
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.Cc1sncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1
InChIInChI=1S/C26H23NO4S3.C25H20FNO4S3.C25H20N2O4S2.C24H18ClNO4S3/c1-15-3-10-24(32-15)21-8-6-18(23-13-27-33-16(23)2)11-20(21)14-34(30,31)25-12-19(26(28)29)7-9-22(25)17-4-5-17;1-14-21(12-27-33-14)16-4-6-19(22-8-9-24(26)32-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;28-25(29)18-7-9-21(16-4-5-16)24(14-18)33(30,31)15-19-13-17(23-10-12-27-32-23)6-8-20(19)22-3-1-2-11-26-22;25-23-8-7-21(31-23)18-5-3-15(20-9-10-26-32-20)11-17(18)13-33(29,30)22-12-16(24(27)28)4-6-19(22)14-1-2-14/h3,6-13,17H,4-5,14H2,1-2H3,(H,28,29);4-12,15H,2-3,13H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,28,29);3-12,14H,1-2,13H2,(H,27,28)
InChIKeyVJVHOKHCYXNRBB-UHFFFAOYSA-N
XLogP25.40
TPSA350.21 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002015.95
LogP ≤ 525.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167680013) is 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is Cc1ccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.Cc1sncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is VJVHOKHCYXNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S3.C25H20FNO4S3.C25H20N2O4S2.C24H18ClNO4S3/c1-15-3-10-24(32-15)21-8-6-18(23-13-27-33-16(23)2)11-20(21)14-34(30,31)25-12-19(26(28)29)7-9-22(25)17-4-5-17;1-14-21(12-27-33-14)16-4-6-19(22-8-9-24(26)32-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;28-25(29)18-7-9-21(16-4-5-16)24(14-18)33(30,31)15-19-13-17(23-10-12-27-32-23)6-8-20(19)22-3-1-2-11-26-22;25-23-8-7-21(31-23)18-5-3-15(20-9-10-26-32-20)11-17(18)13-33(29,30)22-12-16(24(27)28)4-6-19(22)14-1-2-14/h3,6-13,17H,4-5,14H2,1-2H3,(H,28,29);4-12,15H,2-3,13H2,1H3,(H,28,29);1-3,6-14,16H,4-5,15H2,(H,28,29);3-12,14H,1-2,13H2,(H,27,28).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 2015.95 g/mol, XLogP of 25.40, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).