3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C13H11N3O3S — CID 115931656

IUPAC3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1ncsc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-11-8(12(17)18)3-2-4-9(11)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyQXILEIULRRHFIG-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.84
Rot. Bonds3

About 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931656) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931656
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1ncsc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-11-8(12(17)18)3-2-4-9(11)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18)
InChIKeyQXILEIULRRHFIG-UHFFFAOYSA-N
XLogP1.84
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931656) is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is Cc1ncsc1Cn1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QXILEIULRRHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7-10(20-6-14-7)5-16-11-8(12(17)18)3-2-4-9(11)15-13(16)19/h2-4,6H,5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).