(7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase ID: 157462
• Molecular Formular: C19H17N5O7S3
• Molecular Mass: 523.56258
• Monoisotopic Mass: 523.02901091
• SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1C2N(C1=O)C(=C(CS2)CSC(=O)c1ccco1)C(=O)O
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1
• InChI: InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/t12-,16?/m1/s1
• InChIKey: ZBHXIWJRIFEVQY-ZGTOLYCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: (7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: 3-[(2-Furylcarbonyl)thio]methyl]-7-[2-(2-amino-4-thiazolyl)-2-(methoxyiminoacetamido)-3-cephem-4-carboxylic acid; Ceftiofur; 3-[(2-呋喃羰基)硫代]甲基]-7-[2-(2-氨基-4-噻唑基)-2-(甲氧基亚氨基乙酰胺基)-3-头孢烯-4-羧酸; 头孢噻呋

Database IDs

• CAS Number: 80370-57-6
• MDL Number: MFCD00864953
• PubChem SID: 24860757; 162251599
• PubChem CID: 16212182

CALCULATED PROPERTIES

• Acid pKa: 2.8336952
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.4857522
• LogD (pH = 7.4): -2.4443562
• Log P: -0.42835948
• Molar Refractivity: 124.5146 cm^3
• Polarizability: 47.04454 Å^3
• Polar Surface Area: 177.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H17N5O7S3

DETAILS

Sigma Aldrich - 34001

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