Thiocillin
[CAS# 4414-51-1]

Identification

• Name: Thiocillin
• Synonyms: Sodium (2R,5S,6S)-6-[[(E)-3-(2-Chlorophenyl)-2-Methylsulfanyl-Prop-2-Enoyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; Sodium (2R,5S,6S)-6-[[(E)-3-(2-Chlorophenyl)-2-(Methylthio)-1-Oxoprop-2-Enyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; Sodium (2R,5S,6S)-6-[[(E)-3-(2-Chlorophenyl)-2-(Methylthio)Acryloyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₈H₁₉ClN₂NaO₄S₂
• Molecular Weight: 449.92
• CAS Registry Number: 4414-51-1
• SMILES: [C@@H]12SC([C@H](N1C(=O)[C@@H]2NC(=O)\C(SC)=C/C3=CC=CC=C3Cl)C(O)=O)(C)C.[Na+]
• InChI: 1S/C18H19ClN2O4S2.Na/c1-18(2)13(17(24)25)21-15(23)12(16(21)27-18)20-14(22)11(26-3)8-9-6-4-5-7-10(9)19;/h4-8,12-13,16H,1-3H3,(H,20,22)(H,24,25);/q;+1/b11-8+;/t12-,13+,16-;/m0./s1
• InChIKey: PGFWSCYNZHTDEM-QMNIJXHJSA-N

Properties

• Boiling point: 742.4°C at 760 mmHg (Cal.)
• Flash point: 402.8°C (Cal.)