(6R,7R)-7-amino-3-({[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase ID: 193777
• Molecular Formular: C11H13N5O3S3
• Molecular Mass: 359.44762
• Monoisotopic Mass: 359.0180523
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)CSc1sc(nn1)NC)N
• Canonical SMILES: CNc1nnc(s1)SCC1=C(N2[C@H](SC1)[C@@H](C2=O)N)C(=O)O
• InChI: InChI=1S/C11H13N5O3S3/c1-13-10-14-15-11(22-10)21-3-4-2-20-8-5(12)7(17)16(8)6(4)9(18)19/h5,8H,2-3,12H2,1H3,(H,13,14)(H,18,19)/t5-,8-/m1/s1
• InChIKey: SMMCOWGSFHSCMY-SVGQVSJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-amino-3-({[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: (6R,7R)-7-amino-3-({[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Database IDs

• PubChem SID: 164249687
• PubChem CID: 6353472

CALCULATED PROPERTIES

• Log P: -2.622806
• Molar Refractivity: 88.6633 cm^3
• Polarizability: 32.860207 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.775548
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.6249626
• LogD (pH = 7.4): -2.9037116

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds