5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

C11H10N2O5S2 — CID 174798240

IUPAC5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H10N2O5S2/c14-11(15)9-10(19-7-12-9)13(20(16,17)18)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17,18)
InChIKeyLLPVLOLPGJLUJM-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.65
Rot. Bonds5

About 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174798240) has the molecular formula C11H10N2O5S2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID174798240
Molecular FormulaC11H10N2O5S2
Molecular Weight314.34 g/mol
Exact Mass314.00
IUPAC Name5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H10N2O5S2/c14-11(15)9-10(19-7-12-9)13(20(16,17)18)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17,18)
InChIKeyLLPVLOLPGJLUJM-UHFFFAOYSA-N
XLogP1.65
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[benzyl(sulfo)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

5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 174798125
5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
CID 174798091
5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid
CID 174798102
5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 174977354
benzyl(sulfo)sulfamic acid
CID 54427947
5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 175298288
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295
[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
CID 154367285
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole
CID 175456464
5-[(2-methoxyphenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567026
5-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107215379

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (CID 174798240) is 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1N(Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LLPVLOLPGJLUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S2/c14-11(15)9-10(19-7-12-9)13(20(16,17)18)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17,18).
What are the key properties of 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174798240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).