ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate

C11H9Br2NO3S — CID 80538117

IUPACethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C
InChIInChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3
InChIKeyQAUKCBAURZZLJR-UHFFFAOYSA-N
MW395.07 g/mol
LogP4.41
Rot. Bonds3

About ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate

ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 80538117) has the molecular formula C11H9Br2NO3S and a molecular weight of 395.07 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
PubChem CID80538117
Molecular FormulaC11H9Br2NO3S
Molecular Weight395.07 g/mol
Exact Mass392.87
IUPAC Nameethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C
InChIInChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3
InChIKeyQAUKCBAURZZLJR-UHFFFAOYSA-N
XLogP4.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate 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

2-(4,5-dibromothiophen-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842530
ethyl 2-(2-bromo-3-methylphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 107984229
ethyl 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
CID 102580283
ethyl 4-methyl-2-(1-methylimidazol-4-yl)-1,3-oxazole-5-carboxylate
CID 107975898
ethyl 2-(3-chlorothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
CID 80641084
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
ethyl 2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 81284241
ethyl 2-(3,5-dimethylanilino)-4-methyl-1,3-oxazole-5-carboxylate
CID 139225271
ethyl 2-(2,5-dibromophenyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 114370765
methyl 2-(5-bromo-4-methylthiophen-2-yl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114370781
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate (CID 80538117) is ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cc(Br)c(Br)s2)nc1C.
What is the InChIKey of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is QAUKCBAURZZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO3S/c1-3-16-11(15)8-5(2)14-10(17-8)7-4-6(12)9(13)18-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate?
ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 395.07 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 80538117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).