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

C13H9F2NO2S — CID 58112131

IUPAC2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)c(F)c2F)cs1
InChIInChI=1S/C13H9F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h2-6H,1H3,(H,17,18)/b4-2+
InChIKeyNGYIEICNZLLXHG-DUXPYHPUSA-N
MW281.28 g/mol
LogP3.60
Rot. Bonds3

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

2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (PubChem CID 58112131) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
PubChem CID58112131
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
SMILESCc1nc(/C=C/c2ccc(C(=O)O)c(F)c2F)cs1
InChIInChI=1S/C13H9F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h2-6H,1H3,(H,17,18)/b4-2+
InChIKeyNGYIEICNZLLXHG-DUXPYHPUSA-N
XLogP3.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid (CID 58112131) is 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is Cc1nc(/C=C/c2ccc(C(=O)O)c(F)c2F)cs1.
What is the InChIKey of 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
The InChIKey is NGYIEICNZLLXHG-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h2-6H,1H3,(H,17,18)/b4-2+.
What are the key properties of 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid?
2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid has a molecular weight of 281.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 58112131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).