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Page 1579
>> Thiocillin
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| Name |
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Thiocillin |
| Synonyms |
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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 |
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C18H19ClN2NaO4S2 |
| Molecular Weight |
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449.92 |
| CAS Registry Number |
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4414-51-1 |
| SMILES |
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[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 |
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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 |
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PGFWSCYNZHTDEM-QMNIJXHJSA-N |
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Properties
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Boiling point |
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742.4°C at 760 mmHg (Cal.) |
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Flash point |
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402.8°C (Cal.) |
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