[amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate

• ChemBase ID: 82275
• Molecular Formular: C14H14ClN3O3S
• Molecular Mass: 339.79726
• Monoisotopic Mass: 339.04444
• SMILES: n1c(scc1COc1ccc(cc1)/C(=N/OC(=O)CCl)/N)C
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(cc1)OCc1csc(n1)C)\N
• InChI: InChI=1S/C14H14ClN3O3S/c1-9-17-11(8-22-9)7-20-12-4-2-10(3-5-12)14(16)18-21-13(19)6-15/h2-5,8H,6-7H2,1H3,(H2,16,18)
• InChIKey: PEEAHFUQQBULHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino({4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl})methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00830780
• PubChem SID: 162069394
• PubChem CID: 9582193

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9786465
• LogD (pH = 7.4): 2.0006135
• Log P: 2.0009005
• Molar Refractivity: 83.1876 cm^3
• Polarizability: 32.058456 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true