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

C12H10N4O2S — CID 50907685

IUPAC2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CNc3nccs3)[nH]c2c1
InChIInChI=1S/C12H10N4O2S/c17-11(18)7-1-2-8-9(5-7)16-10(15-8)6-14-12-13-3-4-19-12/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQXYHWBQXMSHIOC-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.33
Rot. Bonds4

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

2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 50907685) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID50907685
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CNc3nccs3)[nH]c2c1
InChIInChI=1S/C12H10N4O2S/c17-11(18)7-1-2-8-9(5-7)16-10(15-8)6-14-12-13-3-4-19-12/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQXYHWBQXMSHIOC-UHFFFAOYSA-N
XLogP2.33
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-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 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid (CID 50907685) is 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CNc3nccs3)[nH]c2c1.
What is the InChIKey of 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is QXYHWBQXMSHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-11(18)7-1-2-8-9(5-7)16-10(15-8)6-14-12-13-3-4-19-12/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-thiazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 50907685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).