[azanyl-[3-[4-chloranyl-1-oxidanylidene-7-(2-phenylethanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium

Systemtic Name: [azanyl-[3-[4-chloranyl-1-oxidanylidene-7-(2-phenylethanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium Openeye Name: [amino-[3-[4-chloro-1-oxo-7-[(2-phenylacetyl)amino]isochromen-3-yl]oxypropylsulfanyl]methylene]ammonium CAS Name: [amino-[3-[[4-chloro-1-oxo-7-[(1-oxo-2-phenylethyl)amino]-2-benzopyran-3-yl]oxy]propylthio]methylidene]ammonium IUPAC Name: [amino-[3-[4-chloro-1-oxo-7-[(2-phenylacetyl)amino]isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium Traditional Name: [amino-[3-[4-chloro-1-keto-7-[(2-phenylacetyl)amino]isochromen-3-yl]oxypropylthio]methylene]ammonium Formula: C21H21ClN3O4S+ MolecularWeight: 446.92714

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=[NH2+])N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=[NH2+])N)Cl

InChI

InChI=1S/C21H20ClN3O4S/c22-18-15-8-7-14(25-17(26)11-13-5-2-1-3-6-13)12-16(15)19(27)29-20(18)28-9-4-10-30-21(23)24/h1-3,5-8,12H,4,9-11H2,(H3,23,24)(H,25,26)/p+1