phenyl 1-chloranyl-6-(2-hydroxyphenyl)-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-6-(2-hydroxyphenyl)-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-(2-hydroxyphenyl)-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-6-(2-hydroxyphenyl)-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-(2-hydroxyphenyl)-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-(2-hydroxyphenyl)-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C26H21ClN4O4S2 MolecularWeight: 553.05234

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)C=C(C=C2C5=CC=CC=C5O)SC

Isomeric SMILES

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)C=C(C=C2C5=CC=CC=C5O)SC

InChI

InChI=1S/C26H21ClN4O4S2/c1-31-24-16(12-18(36-2)14-20(24)19-10-6-7-11-21(19)32)13-22(30-23-25(27)28-15-29-26(23)31)37(33,34)35-17-8-4-3-5-9-17/h3-12,14-15,32H,13H2,1-2H3