3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C21H15FN2O4S2 — CID 167586082

IUPAC3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F
InChIInChI=1S/C21H15FN2O4S2/c22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h3-7,9,11-12H,1-2,10H2,(H,25,26)
InChIKeyHVAFOUHAYJIIKB-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.37
Rot. Bonds6

About 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167586082) has the molecular formula C21H15FN2O4S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167586082
Molecular FormulaC21H15FN2O4S2
Molecular Weight442.49 g/mol
Exact Mass442.05
IUPAC Name3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F
InChIInChI=1S/C21H15FN2O4S2/c22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h3-7,9,11-12H,1-2,10H2,(H,25,26)
InChIKeyHVAFOUHAYJIIKB-UHFFFAOYSA-N
XLogP4.37
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167586082) is 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1F.
What is the InChIKey of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is HVAFOUHAYJIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S2/c22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12/h3-7,9,11-12H,1-2,10H2,(H,25,26).
What are the key properties of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 442.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167586082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).