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

C25H20N2O4S2 — CID 167600971

IUPAC4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1
InChIInChI=1S/C25H20N2O4S2/c28-25(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/h1-3,6-14,16H,4-5,15H2,(H,28,29)
InChIKeyJSRIULSAGMZHTB-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.42
Rot. Bonds7

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

4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167600971) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167600971
Molecular FormulaC25H20N2O4S2
Molecular Weight476.58 g/mol
Exact Mass476.09
IUPAC Name4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1
InChIInChI=1S/C25H20N2O4S2/c28-25(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/h1-3,6-14,16H,4-5,15H2,(H,28,29)
InChIKeyJSRIULSAGMZHTB-UHFFFAOYSA-N
XLogP5.42
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167542811
3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167551067
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
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-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167595240
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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167670591
4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid
CID 68550431
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167600971) is 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is JSRIULSAGMZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c28-25(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/h1-3,6-14,16H,4-5,15H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-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 476.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167600971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).