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

• ChemBase ID: 228102
• Molecular Formular: C17H16N4O5S
• Molecular Mass: 388.39774
• Monoisotopic Mass: 388.08414063
• SMILES: c1(sc(nc1C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O5S/c1-8-13(16(25)26-2)27-17(18-8)21-12(22)7-11-15(24)19-10-6-4-3-5-9(10)14(23)20-11/h3-6,11H,7H2,1-2H3,(H,19,24)(H,20,23)(H,18,21,22)/t11-/m0/s1
• InChIKey: LKFXIZMOEUHTBW-NSHDSACASA-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}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164284012
• PubChem CID: 71755219

CALCULATED PROPERTIES

• Acid pKa: 10.581408
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6081817
• LogD (pH = 7.4): 1.6079135
• Log P: 1.6081852
• Molar Refractivity: 98.2262 cm^3
• Polarizability: 35.98631 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds