2-[2-[(7-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoic acid

Systemtic Name: 2-[2-[(7-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]thio]benzoic acid IUPAC Name: 2-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-keto-ethyl]thio]benzoic acid Formula: C18H16ClNO5S MolecularWeight: 393.84134

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C(=C2)NC(=O)CSC3=CC=CC=C3C(=O)O)Cl)OC1

Isomeric SMILES

C1COC2=C(C=C(C(=C2)NC(=O)CSC3=CC=CC=C3C(=O)O)Cl)OC1

InChI

InChI=1S/C18H16ClNO5S/c19-12-8-14-15(25-7-3-6-24-14)9-13(12)20-17(21)10-26-16-5-2-1-4-11(16)18(22)23/h1-2,4-5,8-9H,3,6-7,10H2,(H,20,21)(H,22,23)