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

C13H10FNO2S — CID 58112162

IUPAC3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H10FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-7H,1H3,(H,16,17)/b5-4+
InChIKeyQXQIJYCRBWLKLP-SNAWJCMRSA-N
MW263.29 g/mol
LogP3.46
Rot. Bonds3

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

3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (PubChem CID 58112162) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
PubChem CID58112162
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H10FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-7H,1H3,(H,16,17)/b5-4+
InChIKeyQXQIJYCRBWLKLP-SNAWJCMRSA-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 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (CID 58112162) is 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is Cc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1.
What is the InChIKey of 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The InChIKey is QXQIJYCRBWLKLP-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-7H,1H3,(H,16,17)/b5-4+.
What are the key properties of 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
3-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 3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 58112162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).