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

C12H9BrFNO2S — CID 174624909

IUPAC2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)c(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO2S/c1-6-15-10(5-11(16)17)12(18-6)7-2-3-9(14)8(13)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVNQVFHIQQOLPGC-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.65
Rot. Bonds3

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

2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 174624909) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
PubChem CID174624909
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)c(-c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO2S/c1-6-15-10(5-11(16)17)12(18-6)7-2-3-9(14)8(13)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVNQVFHIQQOLPGC-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
2-[2-amino-5-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 174620531
2-[5-bromo-2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 19800536
2-[2-bromo-5-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 174610551
5-amino-2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 107948683
(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632827
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395
[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82800650
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 82801601
2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 82802424
4-(bromomethyl)-2-methyl-5-phenyl-1,3-thiazole
CID 130090867

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid (CID 174624909) is 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid is Cc1nc(CC(=O)O)c(-c2ccc(F)c(Br)c2)s1.
What is the InChIKey of 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VNQVFHIQQOLPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-6-15-10(5-11(16)17)12(18-6)7-2-3-9(14)8(13)4-7/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid?
2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 174624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).