2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid

C12H12N2O4S2 — CID 54057467

IUPAC2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid
SMILESCCc1cnc(NC(=O)c2ccccc2S(=O)(=O)O)s1
InChIInChI=1S/C12H12N2O4S2/c1-2-8-7-13-12(19-8)14-11(15)9-5-3-4-6-10(9)20(16,17)18/h3-7H,2H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyHXNAMRJDSJYDDF-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.20
Rot. Bonds4

About 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid

2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid (PubChem CID 54057467) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid
PubChem CID54057467
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid
SMILESCCc1cnc(NC(=O)c2ccccc2S(=O)(=O)O)s1
InChIInChI=1S/C12H12N2O4S2/c1-2-8-7-13-12(19-8)14-11(15)9-5-3-4-6-10(9)20(16,17)18/h3-7H,2H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyHXNAMRJDSJYDDF-UHFFFAOYSA-N
XLogP2.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
CID 54382001
ethyl 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 54138651
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 25494557
(5-ethyl-1,3-thiazol-2-yl)carbamic acid
CID 90989275
N-(5-ethyl-1,3-thiazol-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 166218577
2-amino-N-(5-ethyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 119307130
N-(5-benzyl-1,3-thiazol-2-yl)-2-butoxybenzamide
CID 4254438
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295168
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-propoxybenzamide
CID 4651810
2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
CID 89214809
N-(5-benzyl-1,3-thiazol-2-yl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 16550277

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid (CID 54057467) is 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid is CCc1cnc(NC(=O)c2ccccc2S(=O)(=O)O)s1.
What is the InChIKey of 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid?
The InChIKey is HXNAMRJDSJYDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-2-8-7-13-12(19-8)14-11(15)9-5-3-4-6-10(9)20(16,17)18/h3-7H,2H2,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid?
2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid has a molecular weight of 312.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 54057467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).