4-[[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanylcarbothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanylcarbothioylamino]methyl]benzoic acid Openeye Name: 4-[[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylsulfanylcarbothioylamino]methyl]benzoic acid CAS Name: 4-[[[[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylthio]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylsulfanylcarbothioylamino]methyl]benzoic acid Traditional Name: 4-[[[(4-keto-2-methyl-1H-quinazolin-6-yl)methylthio]carbothioylamino]methyl]benzoic acid Formula: C19H17N3O3S2 MolecularWeight: 399.48658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CSC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CSC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H17N3O3S2/c1-11-21-16-7-4-13(8-15(16)17(23)22-11)10-27-19(26)20-9-12-2-5-14(6-3-12)18(24)25/h2-8H,9-10H2,1H3,(H,20,26)(H,24,25)(H,21,22,23)