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

Systemtic Name: 6-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate Openeye Name: 6-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate CAS Name: 6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-[(3-chlorophenyl)methylthio]-4-pyrimidinolate IUPAC Name: 6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate Traditional Name: 6-[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]-2-[(3-chlorobenzyl)thio]pyrimidin-4-olate Formula: C20H15ClN3O4S- MolecularWeight: 428.8688

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)CC3=CC(=NC(=N3)SCC4=CC(=CC=C4)Cl)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)CC3=CC(=NC(=N3)SCC4=CC(=CC=C4)Cl)[O-]

InChI

InChI=1S/C20H16ClN3O4S/c21-13-3-1-2-12(6-13)10-29-20-23-15(9-19(26)24-20)8-18(25)22-14-4-5-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,25)(H,23,24,26)/p-1