methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 228056
• Molecular Formular: C19H20N4O5S
• Molecular Mass: 416.4509
• Monoisotopic Mass: 416.11544076
• SMILES: c1(nc(sc1C(C)C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H20N4O5S/c1-9(2)15-14(18(27)28-3)23-19(29-15)22-13(24)8-12-17(26)20-11-7-5-4-6-10(11)16(25)21-12/h4-7,9,12H,8H2,1-3H3,(H,20,26)(H,21,25)(H,22,23,24)/t12-/m0/s1
• InChIKey: YCLSQBBPWVGIMG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-5-isopropyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164283966
• PubChem CID: 71755174

CALCULATED PROPERTIES

• Acid pKa: 10.767304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9076722
• LogD (pH = 7.4): 2.9074974
• Log P: 2.9076746
• Molar Refractivity: 107.5305 cm^3
• Polarizability: 39.62992 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds