2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid

C12H5Br2NO3S — CID 81357319

IUPAC2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(Br)c(Br)s3)oc2c1
InChIInChI=1S/C12H5Br2NO3S/c13-6-4-9(19-10(6)14)11-15-7-2-1-5(12(16)17)3-8(7)18-11/h1-4H,(H,16,17)
InChIKeyDWIDKJAZWVHDEY-UHFFFAOYSA-N
MW403.05 g/mol
LogP4.78
Rot. Bonds2

About 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid

2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81357319) has the molecular formula C12H5Br2NO3S and a molecular weight of 403.05 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81357319
Molecular FormulaC12H5Br2NO3S
Molecular Weight403.05 g/mol
Exact Mass400.84
IUPAC Name2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(Br)c(Br)s3)oc2c1
InChIInChI=1S/C12H5Br2NO3S/c13-6-4-9(19-10(6)14)11-15-7-2-1-5(12(16)17)3-8(7)18-11/h1-4H,(H,16,17)
InChIKeyDWIDKJAZWVHDEY-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

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Related Compounds

2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 83949134
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 80537038
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 114561381
2-(4-bromo-2-chlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357412
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid (CID 81357319) is 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc(Br)c(Br)s3)oc2c1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DWIDKJAZWVHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2NO3S/c13-6-4-9(19-10(6)14)11-15-7-2-1-5(12(16)17)3-8(7)18-11/h1-4H,(H,16,17).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-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-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81357319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).