(Q82963443)

English

7-[(1,2-Dihydroxy-2-phenylethylidene)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

group of stereoisomers with the chemical formula C₁₈H₁₈N₆O₆S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

446.1008532959999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₈H₁₈N₆O₆S

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based on heuristic

inferred from SMILES

canonical SMILES

Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N=C(O)C(O)c3ccccc3)C2OC1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(O)c3ccccc3)[C@@H]2OC1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C18H18N6O6S/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13?,16-/m0/s1

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InChIKey

WNEPWYQQVULKKQ-NXLBOVRGSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID401405429

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(Q82963443)

7-[(1,2-Dihydroxy-2-phenylethylidene)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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