sodium (E)-3-(6-methylsulfanyl-4-oxidanylidene-quinazolin-3-yl)prop-2-enoate hydrate

Systemtic Name: sodium (E)-3-(6-methylsulfanyl-4-oxidanylidene-quinazolin-3-yl)prop-2-enoate hydrate Openeye Name: sodium (E)-3-(6-methylsulfanyl-4-oxo-quinazolin-3-yl)prop-2-enoate hydrate CAS Name: sodium (E)-3-[6-(methylthio)-4-oxo-3-quinazolinyl]-2-propenoate hydrate IUPAC Name: sodium (E)-3-(6-methylsulfanyl-4-oxoquinazolin-3-yl)prop-2-enoate hydrate Traditional Name: sodium (E)-3-[4-keto-6-(methylthio)quinazolin-3-yl]acrylate hydrate Formula: C12H11N2NaO4S MolecularWeight: 302.28151

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)N=CN(C2=O)C=CC(=O)[O-].O.[Na+]

Isomeric SMILES

CSC1=CC2=C(C=C1)N=CN(C2=O)/C=C/C(=O)[O-].O.[Na+]

InChI

InChI=1S/C12H10N2O3S.Na.H2O/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16;;/h2-7H,1H3,(H,15,16);;1H2/q;+1;/p-1/b5-4+;;