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

C13H11F2NO2S — CID 58112060

IUPAC2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)c(F)c2F)cs1
InChIInChI=1S/C13H11F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyHAVIOZAISMFFQJ-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.21
Rot. Bonds4

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

2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (PubChem CID 58112060) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
PubChem CID58112060
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)c(F)c2F)cs1
InChIInChI=1S/C13H11F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyHAVIOZAISMFFQJ-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.21
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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (CID 58112060) is 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is Cc1nc(CCc2ccc(C(=O)O)c(F)c2F)cs1.
What is the InChIKey of 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The InChIKey is HAVIOZAISMFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S/c1-7-16-9(6-19-7)4-2-8-3-5-10(13(17)18)12(15)11(8)14/h3,5-6H,2,4H2,1H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 58112060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).