4-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}piperazine-2-carboxylic acid

• ChemBase ID: 561981
• Molecular Formular: C13H15N3O4S3
• Molecular Mass: 373.4709
• Monoisotopic Mass: 373.02246898
• SMILES: S(=O)(=O)(c1sc(c2nc(sc2)C)cc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C13H15N3O4S3/c1-8-15-10(7-21-8)11-2-3-12(22-11)23(19,20)16-5-4-14-9(6-16)13(17)18/h2-3,7,9,14H,4-6H2,1H3,(H,17,18)
• InChIKey: ULBHZDCDQFWKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-ylsulfonyl]piperazine-2-carboxylic acid
• Synonyms: 4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9461149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5181928
• LogD (pH = 7.4): -1.8374641
• Log P: -1.5143625
• Molar Refractivity: 85.0577 cm^3
• Polarizability: 35.44371 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -5.17
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3