[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C22H18N4O3S MolecularWeight: 418.46832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C(=N2)COC(=O)CCCC3=NC4=CC=CC=C4S3)CC#N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)COC(=O)CCCC3=NC4=CC=CC=C4S3)CC#N

InChI

InChI=1S/C22H18N4O3S/c23-12-13-26-19(24-16-7-2-1-6-15(16)22(26)28)14-29-21(27)11-5-10-20-25-17-8-3-4-9-18(17)30-20/h1-4,6-9H,5,10-11,13-14H2