2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H11ClFNO2S — CID 82802807

IUPAC2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2cccc(Cl)c2F)sc1CC(=O)O
InChIInChI=1S/C13H11ClFNO2S/c1-7-10(6-12(17)18)19-11(16-7)5-8-3-2-4-9(14)13(8)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyGLFIXTBWABVQPK-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.46
Rot. Bonds4

About 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 82802807) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID82802807
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Cc2cccc(Cl)c2F)sc1CC(=O)O
InChIInChI=1S/C13H11ClFNO2S/c1-7-10(6-12(17)18)19-11(16-7)5-8-3-2-4-9(14)13(8)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyGLFIXTBWABVQPK-UHFFFAOYSA-N
XLogP3.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chloro-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661888
2-[2-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661687
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366
2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82094233
2-[2-(2,6-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065147
N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363886
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970111
1-(3-chloro-2-fluorophenyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ol
CID 82806249

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 82802807) is 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Cc2cccc(Cl)c2F)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is GLFIXTBWABVQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-7-10(6-12(17)18)19-11(16-7)5-8-3-2-4-9(14)13(8)15/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 299.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82802807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).