3-[(4-methylphenyl)methyl]-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

Systemtic Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one Openeye Name: 8-nitro-3-(p-tolylmethyl)-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-4-one CAS Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one IUPAC Name: 3-[(4-methylphenyl)methyl]-8-nitro-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one Traditional Name: 3-(4-methylbenzyl)-8-nitro-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-4-one Formula: C18H13N3O3S2 MolecularWeight: 383.44412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])NC2=S

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])NC2=S

InChI

InChI=1S/C18H13N3O3S2/c1-10-2-4-11(5-3-10)9-20-17(22)16-15(19-18(20)25)13-8-12(21(23)24)6-7-14(13)26-16/h2-8H,9H2,1H3,(H,19,25)