2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid

C13H10FNO2S — CID 58112127

IUPAC2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H10FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h2-7H,1H3,(H,16,17)/b4-2+
InChIKeyAMZUARDQQVIDBM-DUXPYHPUSA-N
MW263.29 g/mol
LogP3.46
Rot. Bonds3

About 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid

2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (PubChem CID 58112127) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
PubChem CID58112127
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H10FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h2-7H,1H3,(H,16,17)/b4-2+
InChIKeyAMZUARDQQVIDBM-DUXPYHPUSA-N
XLogP3.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (CID 58112127) is 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is Cc1nc(/C=C/c2ccc(C(=O)O)c(F)c2)cs1.
What is the InChIKey of 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The InChIKey is AMZUARDQQVIDBM-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h2-7H,1H3,(H,16,17)/b4-2+.
What are the key properties of 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 58112127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).