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

C26H20FNO4S2 — CID 167542812

IUPAC4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C26H20FNO4S2/c27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16/h1-3,6-14,16H,4-5,15H2,(H,29,30)
InChIKeyKCPPFBICDHZTFK-UHFFFAOYSA-N
MW493.58 g/mol
LogP6.17
Rot. Bonds7

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

4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167542812) has the molecular formula C26H20FNO4S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167542812
Molecular FormulaC26H20FNO4S2
Molecular Weight493.58 g/mol
Exact Mass493.08
IUPAC Name4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C26H20FNO4S2/c27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16/h1-3,6-14,16H,4-5,15H2,(H,29,30)
InChIKeyKCPPFBICDHZTFK-UHFFFAOYSA-N
XLogP6.17
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167542812) is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is KCPPFBICDHZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO4S2/c27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16/h1-3,6-14,16H,4-5,15H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 493.58 g/mol, XLogP of 6.17, 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-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167542812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).