2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid

C11H7N3O3S — CID 107779175

IUPAC2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3ncc[nH]3)oc2c1
InChIInChI=1S/C11H7N3O3S/c15-9(16)6-1-2-7-8(5-6)17-11(14-7)18-10-12-3-4-13-10/h1-5H,(H,12,13)(H,15,16)
InChIKeyGLVPBISIIGMTTM-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.40
Rot. Bonds3

About 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid

2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 107779175) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID107779175
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3ncc[nH]3)oc2c1
InChIInChI=1S/C11H7N3O3S/c15-9(16)6-1-2-7-8(5-6)17-11(14-7)18-10-12-3-4-13-10/h1-5H,(H,12,13)(H,15,16)
InChIKeyGLVPBISIIGMTTM-UHFFFAOYSA-N
XLogP2.40
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-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-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid
CID 10171532
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691303
2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690588
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690138
2-[2-(1H-imidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 11738240

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid (CID 107779175) is 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3ncc[nH]3)oc2c1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is GLVPBISIIGMTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-9(16)6-1-2-7-8(5-6)17-11(14-7)18-10-12-3-4-13-10/h1-5H,(H,12,13)(H,15,16).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid?
2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 107779175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).