8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1,3-benzothiazol-2-ylthio)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(1,3-benzothiazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-(1,3-benzothiazol-2-ylthio)-7-[(E)-but-2-enyl]-3-methyl-xanthine Formula: C17H15N5O2S2 MolecularWeight: 385.4633

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SC3=NC4=CC=CC=C4S3)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SC3=NC4=CC=CC=C4S3)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H15N5O2S2/c1-3-4-9-22-12-13(21(2)15(24)20-14(12)23)19-16(22)26-17-18-10-7-5-6-8-11(10)25-17/h3-8H,9H2,1-2H3,(H,20,23,24)/b4-3+