3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl 2-amino-3-methylpentanoate dihydrochloride

• ChemBase ID: 184411
• Molecular Formular: C19H22Cl2N2O4S
• Molecular Mass: 445.35998
• Monoisotopic Mass: 444.06773355
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(=O)C(N)C(CC)C)cc2.Cl.Cl
• Canonical SMILES: CCC(C(C(=O)Oc1ccc2c(c1)occ(c2=O)c1csc(n1)C)N)C.Cl.Cl
• InChI: InChI=1S/C19H20N2O4S.2ClH/c1-4-10(2)17(20)19(23)25-12-5-6-13-16(7-12)24-8-14(18(13)22)15-9-26-11(3)21-15;;/h5-10,17H,4,20H2,1-3H3;2*1H
• InChIKey: NGLXIACJSFCSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl 2-amino-3-methylpentanoate dihydrochloride
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl 2-amino-3-methylpentanoate dihydrochloride

Database IDs

• PubChem SID: 164240321
• PubChem CID: 52993365

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4870425
• LogD (pH = 7.4): 2.910452
• Log P: 3.0892355
• Molar Refractivity: 97.5999 cm^3
• Polarizability: 38.160416 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds