2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid

C12H12N4O2S — CID 11173441

IUPAC2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESN/C(=N\Cc1ccccc1)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C12H12N4O2S/c13-11(14-6-8-4-2-1-3-5-8)16-12-15-9(7-19-12)10(17)18/h1-5,7H,6H2,(H,17,18)(H3,13,14,15,16)
InChIKeyDRYXAGUXNWTVKE-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.77
Rot. Bonds4

About 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 11173441) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID11173441
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESN/C(=N\Cc1ccccc1)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C12H12N4O2S/c13-11(14-6-8-4-2-1-3-5-8)16-12-15-9(7-19-12)10(17)18/h1-5,7H,6H2,(H,17,18)(H3,13,14,15,16)
InChIKeyDRYXAGUXNWTVKE-UHFFFAOYSA-N
XLogP1.77
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-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

Related Compounds

2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 16915429
N-[[5-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-3-methylthiophen-2-yl]methyl]acetamide
CID 139700340
2-benzyl-1-phenylguanidine
CID 12910062
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(hydroxycarbamoylamino)-1,3-thiazole-4-carboxylic acid
CID 175331559
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
2-[(3-methylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569053
N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid (CID 11173441) is 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid is N/C(=N\Cc1ccccc1)Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DRYXAGUXNWTVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-11(14-6-8-4-2-1-3-5-8)16-12-15-9(7-19-12)10(17)18/h1-5,7H,6H2,(H,17,18)(H3,13,14,15,16).
What are the key properties of 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11173441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).