methyl 2-(3-methoxy-6-oxidanylidene-xanthen-9-yl)-5-(piperazin-1-ylcarbothioylamino)benzoate

Systemtic Name: methyl 2-(3-methoxy-6-oxidanylidene-xanthen-9-yl)-5-(piperazin-1-ylcarbothioylamino)benzoate Openeye Name: methyl 2-(3-methoxy-6-oxo-xanthen-9-yl)-5-(piperazine-1-carbothioylamino)benzoate CAS Name: 2-(3-methoxy-6-oxo-9-xanthenyl)-5-[[1-piperazinyl(sulfanylidene)methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(piperazine-1-carbothioylamino)benzoate Traditional Name: 2-(3-keto-6-methoxy-xanthen-9-yl)-5-(piperazine-1-carbothioylamino)benzoic acid methyl ester Formula: C27H25N3O5S MolecularWeight: 503.5695

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=C(C=C(C=C4)NC(=S)N5CCNCC5)C(=O)OC

Isomeric SMILES

COC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=C(C=C(C=C4)NC(=S)N5CCNCC5)C(=O)OC

InChI

InChI=1S/C27H25N3O5S/c1-33-18-5-8-21-24(15-18)35-23-14-17(31)4-7-20(23)25(21)19-6-3-16(13-22(19)26(32)34-2)29-27(36)30-11-9-28-10-12-30/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,36)