3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid

C13H12FNO2S2 — CID 103485544

IUPAC3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCSc1cccc(F)c1-c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H12FNO2S2/c1-18-10-4-2-3-9(14)12(10)13-15-8(7-19-13)5-6-11(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyBAWHGMJFPZKCAG-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485544) has the molecular formula C13H12FNO2S2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485544
Molecular FormulaC13H12FNO2S2
Molecular Weight297.38 g/mol
Exact Mass297.03
IUPAC Name3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCSc1cccc(F)c1-c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H12FNO2S2/c1-18-10-4-2-3-9(14)12(10)13-15-8(7-19-13)5-6-11(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyBAWHGMJFPZKCAG-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039730
3-[2-(2-methylsulfanylanilino)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485219
3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485214
3-[2-(5-methylpyrimidin-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485662
3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485281
4-(2-bromoethyl)-2-(2,6-difluorophenyl)-1,3-thiazole
CID 83971235
3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485287
N-[2-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110317259
2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359820
3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485307

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid (CID 103485544) is 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid is CSc1cccc(F)c1-c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is BAWHGMJFPZKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S2/c1-18-10-4-2-3-9(14)12(10)13-15-8(7-19-13)5-6-11(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).