1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

C12H10N4O2S — CID 162421325

IUPAC1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
SMILESNc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1
InChIInChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyAKDVYGWISHGCBY-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.82
Rot. Bonds3

About 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid

1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid (PubChem CID 162421325) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
PubChem CID162421325
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
SMILESNc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1
InChIInChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyAKDVYGWISHGCBY-UHFFFAOYSA-N
XLogP1.82
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-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-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-1-yl]acetic acid
CID 3000086
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
1-[(2-Amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid
CID 163213895
N-(1,3-Benzothiazol-2-YL)-2-[(1-benzyl-1H-imidazol-2-YL)sulfanyl]acetamide
CID 7150992
2-({1-[(4-Fluorophenyl)methyl]-1H-imidazol-2-YL}sulfanyl)-N-(6-methyl-1,3-benzothiazol-2-YL)acetamide
CID 7151017
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-imidazol-1-ylacetamide
CID 155805856
R116010
CID 44391783
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1-pyrrolyl)acetamide
CID 5309828
2-(1-benzylimidazol-2-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7150993
ethyl (2S)-3-imidazol-1-yl-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137634317
propan-2-yl (2S)-3-imidazol-1-yl-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137635244

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid (CID 162421325) is 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid is Nc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1.
What is the InChIKey of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid?
The InChIKey is AKDVYGWISHGCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c13-12-15-8-2-1-7(5-9(8)19-12)6-16-4-3-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18).
What are the key properties of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid?
1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 162421325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).