2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate Openeye Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-6-methyl-4-pyrimidinolate IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-olate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]-6-methyl-pyrimidin-4-olate Formula: C14H12N3O4S- MolecularWeight: 318.32778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)NC2=CC3=C(C=C2)OCO3)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)NC2=CC3=C(C=C2)OCO3)[O-]

InChI

InChI=1S/C14H13N3O4S/c1-8-4-12(18)17-14(15-8)22-6-13(19)16-9-2-3-10-11(5-9)21-7-20-10/h2-5H,6-7H2,1H3,(H,16,19)(H,15,17,18)/p-1