(7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

• ChemBase ID: 2529
• Molecular Formular: C10H10N4O3S
• Molecular Mass: 266.2764
• Monoisotopic Mass: 266.0473612
• SMILES: Cn1cc(nn1)[C@@H]1SC=C(NC=C1C=O)C(=O)O
• Canonical SMILES: O=CC1=CNC(=CS[C@H]1c1nnn(c1)C)C(=O)O
• InChI: InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1
• InChIKey: BCPHJDLBOJMWOD-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
• IUPAC Traditional name: (7R)-6-formyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
• Synonyms: 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem

Database IDs

• PubChem SID: 160965979; 46504939
• PubChem CID: 21158799

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8837428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.419505
• LogD (pH = 7.4): -4.022002
• Log P: -0.79780024
• Molar Refractivity: 77.7366 cm^3
• Polarizability: 24.634426 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: -2.13
• Solubility (Water): 1.99e+00 g/l

DETAILS

DrugBank - DB02816

Drug information: experimental