4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid

C11H9N3O3S — CID 63116149

IUPAC4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2cscn2)c1
InChIInChI=1S/C11H9N3O3S/c12-6-1-2-7(11(16)17)8(3-6)14-10(15)9-4-18-5-13-9/h1-5H,12H2,(H,14,15)(H,16,17)
InChIKeyNXJNGXGTJFAKBK-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid

4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid (PubChem CID 63116149) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
PubChem CID63116149
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2cscn2)c1
InChIInChI=1S/C11H9N3O3S/c12-6-1-2-7(11(16)17)8(3-6)14-10(15)9-4-18-5-13-9/h1-5H,12H2,(H,14,15)(H,16,17)
InChIKeyNXJNGXGTJFAKBK-UHFFFAOYSA-N
XLogP1.68
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-(2-amino-4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 63024055
4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
CID 107959455
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
4-amino-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674554
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-amino-2-[(2-chloro-4-fluorobenzoyl)amino]benzoic acid
CID 63116238
4-amino-2-[(5-methylthiophene-2-carbonyl)amino]benzoic acid
CID 55178097
4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63116138
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 62046847

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The IUPAC name of 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid (CID 63116149) is 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid is Nc1ccc(C(=O)O)c(NC(=O)c2cscn2)c1.
What is the InChIKey of 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The InChIKey is NXJNGXGTJFAKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c12-6-1-2-7(11(16)17)8(3-6)14-10(15)9-4-18-5-13-9/h1-5H,12H2,(H,14,15)(H,16,17).
What are the key properties of 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid has a molecular weight of 263.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 63116149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).