N-(2-aminoethyl)-4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonamide hydrochloride

• ChemBase ID: 245240
• Molecular Formular: C6H12ClN3O3S2
• Molecular Mass: 273.76078
• Monoisotopic Mass: 273.00086094
• SMILES: c1(S(=O)(=O)NCCN)sc(=O)[nH]c1C.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1sc(=O)[nH]c1C.Cl
• InChI: InChI=1S/C6H11N3O3S2.ClH/c1-4-5(13-6(10)9-4)14(11,12)8-3-2-7;/h8H,2-3,7H2,1H3,(H,9,10);1H
• InChIKey: UYPPRJHRKIPHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22741316
• PubChem SID: 164301150
• PubChem CID: 71757672

CALCULATED PROPERTIES

• Acid pKa: 8.073665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.713158
• LogD (pH = 7.4): -2.3091023
• Log P: -1.7028941
• Molar Refractivity: 54.3443 cm^3
• Polarizability: 22.10515 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%