4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

C12H10BrNO3S — CID 131867410

IUPAC4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C)sc2C(=O)O)c(Br)c1
InChIInChI=1S/C12H10BrNO3S/c1-6-14-10(11(18-6)12(15)16)8-4-3-7(17-2)5-9(8)13/h3-5H,1-2H3,(H,15,16)
InChIKeyAFJYGDDVFPFGOR-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.59
Rot. Bonds3

About 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 131867410) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID131867410
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C)sc2C(=O)O)c(Br)c1
InChIInChI=1S/C12H10BrNO3S/c1-6-14-10(11(18-6)12(15)16)8-4-3-7(17-2)5-9(8)13/h3-5H,1-2H3,(H,15,16)
InChIKeyAFJYGDDVFPFGOR-UHFFFAOYSA-N
XLogP3.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82135226
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81303466
2-bromo-4-(5-chloro-2-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 66847284
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 131867670
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
4-(4-methoxy-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 121414715
1-[4-(2-methoxy-5-methylphenyl)-2-methyl-1,3-thiazol-5-yl]ethanone
CID 82541050

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (CID 131867410) is 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nc(C)sc2C(=O)O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AFJYGDDVFPFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-6-14-10(11(18-6)12(15)16)8-4-3-7(17-2)5-9(8)13/h3-5H,1-2H3,(H,15,16).
What are the key properties of 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 131867410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).