disodium 7-{4-[carbamoyl(carboxylato)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 797496
• Molecular Formular: C17H15N7Na2O8S4
• Molecular Mass: 619.58264
• Monoisotopic Mass: 618.96603304
• SMILES: [Na+].[Na+].COC1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)C2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C
• Canonical SMILES: COC1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)C(=O)N2C1SCC(=C2C(=O)[O-])CSc1nnnn1C.[Na+].[Na+]
• InChI: InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2
• InChIKey: ZQQALMSFFARWPK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-{4-[carbamoyl(carboxylato)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: disodium 7-{4-[carbamoyl(carboxylato)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: Cefotetan disodium

Database IDs

• CAS Number: 69712-56-7

CALCULATED PROPERTIES

• Acid pKa: 3.2313871
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -4.0740514
• LogD (pH = 7.4): -6.970815
• Log P: -0.37600145
• Molar Refractivity: 175.2265 cm^3
• Polarizability: 50.066673 Å^3
• Polar Surface Area: 225.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%