3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-oxidanylidene-2-sulfanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: 3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-oxidanylidene-2-sulfanylidene-1H-quinazoline-7-carboxylate Openeye Name: 3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-oxo-2-thioxo-1H-quinazoline-7-carboxylate CAS Name: 3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate IUPAC Name: 3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate Traditional Name: 3-[2-(1H-imidazol-3-ium-5-yl)ethyl]-4-keto-2-thioxo-1H-quinazoline-7-carboxylate Formula: C14H12N4O3S MolecularWeight: 316.33508

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1C(=O)[O-])NC(=S)N(C2=O)CCC3=C[NH+]=CN3

Isomeric SMILES

C1=CC2=C(C=C1C(=O)[O-])NC(=S)N(C2=O)CCC3=C[NH+]=CN3

InChI

InChI=1S/C14H12N4O3S/c19-12-10-2-1-8(13(20)21)5-11(10)17-14(22)18(12)4-3-9-6-15-7-16-9/h1-2,5-7H,3-4H2,(H,15,16)(H,17,22)(H,20,21)