ethyl 3-(7-iodanyl-5-oxidanylidene-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate

Systemtic Name: ethyl 3-(7-iodanyl-5-oxidanylidene-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate Openeye Name: ethyl 3-(7-iodo-5-oxo-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate CAS Name: 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoic acid ethyl ester IUPAC Name: ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate Traditional Name: 3-(7-iodo-5-keto-2-thioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)propionic acid ethyl ester Formula: C14H15IN2O3S MolecularWeight: 418.24997

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN1CC(=S)NC2=C(C1=O)C=C(C=C2)I

Isomeric SMILES

CCOC(=O)CCN1CC(=S)NC2=C(C1=O)C=C(C=C2)I

InChI

InChI=1S/C14H15IN2O3S/c1-2-20-13(18)5-6-17-8-12(21)16-11-4-3-9(15)7-10(11)14(17)19/h3-4,7H,2,5-6,8H2,1H3,(H,16,21)