2-{[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 345743
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N4O3S/c20-13(21)8-16-11-3-1-2-10(6-11)14(22)17-7-12-9-19-4-5-23-15(19)18-12/h1-3,6,9,16H,4-5,7-8H2,(H,17,22)(H,20,21)
• InChIKey: BSKZWNVGKOIEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: [(3-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2576032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0070579
• LogD (pH = 7.4): -2.4701543
• Log P: -0.61229366
• Molar Refractivity: 88.7198 cm^3
• Polarizability: 32.753193 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.61
• LOG S: -2.15
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6