4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid

C12H10BrNO3S — CID 116858090

IUPAC4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCCSc1ccc(-c2onc(C(=O)O)c2Br)cc1
InChIInChI=1S/C12H10BrNO3S/c1-2-18-8-5-3-7(4-6-8)11-9(13)10(12(15)16)14-17-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyJNOVZXURCCRAJR-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid

4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 116858090) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID116858090
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCCSc1ccc(-c2onc(C(=O)O)c2Br)cc1
InChIInChI=1S/C12H10BrNO3S/c1-2-18-8-5-3-7(4-6-8)11-9(13)10(12(15)16)14-17-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyJNOVZXURCCRAJR-UHFFFAOYSA-N
XLogP3.91
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858205
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 116858067
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
4-bromo-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 116858068
4-methyl-5-(4-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82085722
4-amino-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 82389839
4-bromo-3-ethylsulfanylpyridine-2-carboxylic acid
CID 151472066
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 106847684
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 106512229
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid (CID 116858090) is 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid is CCSc1ccc(-c2onc(C(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is JNOVZXURCCRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-2-18-8-5-3-7(4-6-8)11-9(13)10(12(15)16)14-17-11/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid?
4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 116858090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).