(Q82996113)

English

7-[(1-Hydroxy-2-phenylethylidene)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5,8-dioxo-5lambda~4~-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

group of stereoisomers with the chemical formula C₁₈H₁₈N₆O₅S₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

462.07800967599997 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₈H₁₈N₆O₅S₂

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based on heuristic

inferred from SMILES

canonical SMILES

Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N=C(O)Cc3ccccc3)C2S(=O)C1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)C1

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)30-8-11-9-31(29)16-13(15(26)24(16)14(11)17(27)28)19-12(25)7-10-5-3-2-4-6-10/h2-6,13,16H,7-9H2,1H3,(H,19,25)(H,27,28)/t13-,16-,31?/m1/s1

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InChIKey

KHJBTVJTQCCIFA-XYHXAFPNSA-N

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CAS Registry Number

81589-25-5

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InChIKey

KHJBTVJTQCCIFA-XYHXAFPNSA-N

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=81589-25-5

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26 December 2021

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DSSTOX compound identifier

DTXCID301429006

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(Q82996113)

7-[(1-Hydroxy-2-phenylethylidene)amino]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5,8-dioxo-5lambda~4~-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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Identifiers

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