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

• ChemBase ID: 228086
• Molecular Formular: C17H16N4O5S
• Molecular Mass: 388.39774
• Monoisotopic Mass: 388.08414063
• SMILES: c1(nc(NC(=O)C[C@@H]2NC(=O)c3c(NC2=O)cccc3)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O5S/c1-2-26-16(25)12-8-27-17(20-12)21-13(22)7-11-15(24)18-10-6-4-3-5-9(10)14(23)19-11/h3-6,8,11H,2,7H2,1H3,(H,18,24)(H,19,23)(H,20,21,22)/t11-/m0/s1
• InChIKey: MATZALAKXBJDFS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283996
• PubChem CID: 71755203

CALCULATED PROPERTIES

• Acid pKa: 10.681861
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8870311
• LogD (pH = 7.4): 1.8868183
• Log P: 1.8870338
• Molar Refractivity: 98.2272 cm^3
• Polarizability: 36.061005 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