3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid

C13H12FNO2S — CID 82486618

IUPAC3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESCc1cc(-c2cc(CCC(=O)O)sn2)ccc1F
InChIInChI=1S/C13H12FNO2S/c1-8-6-9(2-4-11(8)14)12-7-10(18-15-12)3-5-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyVVBPIFCPXSEFJH-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.27
Rot. Bonds4

About 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid

3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid (PubChem CID 82486618) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
PubChem CID82486618
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESCc1cc(-c2cc(CCC(=O)O)sn2)ccc1F
InChIInChI=1S/C13H12FNO2S/c1-8-6-9(2-4-11(8)14)12-7-10(18-15-12)3-5-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyVVBPIFCPXSEFJH-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid (CID 82486618) is 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid is Cc1cc(-c2cc(CCC(=O)O)sn2)ccc1F.
What is the InChIKey of 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The InChIKey is VVBPIFCPXSEFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-6-9(2-4-11(8)14)12-7-10(18-15-12)3-5-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-3-methylphenyl)-1,2-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).