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

C26H21NO4S2 — CID 167542811

IUPAC4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1
InChIInChI=1S/C26H21NO4S2/c28-26(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/h1-5,8-15,18H,6-7,16H2,(H,28,29)
InChIKeyKZVLNTBCAQPXDG-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.03
Rot. Bonds7

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

4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167542811) has the molecular formula C26H21NO4S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167542811
Molecular FormulaC26H21NO4S2
Molecular Weight475.59 g/mol
Exact Mass475.09
IUPAC Name4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1
InChIInChI=1S/C26H21NO4S2/c28-26(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/h1-5,8-15,18H,6-7,16H2,(H,28,29)
InChIKeyKZVLNTBCAQPXDG-UHFFFAOYSA-N
XLogP6.03
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167600971
4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
CID 167605007
4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167573325
3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167551067
4-(1,2-thiazol-5-yl)benzoic acid
CID 53426798
3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613158
3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167595240
6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
CID 52914075
methyl 3-[[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 167444920
4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
CID 101482383
3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167600506
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587492

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167542811) is 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-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is KZVLNTBCAQPXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4S2/c28-26(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/h1-5,8-15,18H,6-7,16H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167542811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).