phenyl 1-chloranyl-5-methyl-6-oxidanyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-6-oxidanyl-11-oxidanylidene-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-6-hydroxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-6-hydroxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-hydroxy-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-6-hydroxy-11-keto-5-methyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C19H15ClN4O5S MolecularWeight: 446.8642

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=O)NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O

InChI

InChI=1S/C19H15ClN4O5S/c1-24-17-11(8-15(26)23-16-18(20)21-10-22-19(16)24)7-13(9-14(17)25)30(27,28)29-12-5-3-2-4-6-12/h2-7,9-10,25H,8H2,1H3,(H,23,26)