2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid

C12H5Br2NO3S — CID 114021961

IUPAC2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3cc(Br)sc3Br)nc12
InChIInChI=1S/C12H5Br2NO3S/c13-8-4-6(10(14)19-8)11-15-9-5(12(16)17)2-1-3-7(9)18-11/h1-4H,(H,16,17)
InChIKeyJURYUOYIYIHUFA-UHFFFAOYSA-N
MW403.05 g/mol
LogP4.78
Rot. Bonds2

About 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid

2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 114021961) has the molecular formula C12H5Br2NO3S and a molecular weight of 403.05 g/mol. Its IUPAC name is 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID114021961
Molecular FormulaC12H5Br2NO3S
Molecular Weight403.05 g/mol
Exact Mass400.84
IUPAC Name2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3cc(Br)sc3Br)nc12
InChIInChI=1S/C12H5Br2NO3S/c13-8-4-6(10(14)19-8)11-15-9-5(12(16)17)2-1-3-7(9)18-11/h1-4H,(H,16,17)
InChIKeyJURYUOYIYIHUFA-UHFFFAOYSA-N
XLogP4.78
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.05
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-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

2-(2-bromo-5-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345820
2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345978
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 104673209
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-(3-fluoro-4-pyridinyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346439
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81345740
2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 25158661

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid (CID 114021961) is 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(-c3cc(Br)sc3Br)nc12.
What is the InChIKey of 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is JURYUOYIYIHUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2NO3S/c13-8-4-6(10(14)19-8)11-15-9-5(12(16)17)2-1-3-7(9)18-11/h1-4H,(H,16,17).
What are the key properties of 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid?
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 403.05 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 114021961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).