5-[2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoate

Systemtic Name: 5-[2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoylamino]-2-chloranyl-benzoate Openeye Name: 5-[[2-(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylacetyl]amino]-2-chloro-benzoate CAS Name: 5-[[2-[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-2-chlorobenzoate IUPAC Name: 5-[[2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanylacetyl]amino]-2-chlorobenzoate Traditional Name: 5-[[2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]acetyl]amino]-2-chloro-benzoate Formula: C16H10ClN5O3S MolecularWeight: 387.8003

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CSC2=C(C=C(C(=[NH+]2)N)C#N)C#N)C(=O)[O-])Cl

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CSC2=C(C=C(C(=[NH+]2)N)C#N)C#N)C(=O)[O-])Cl

InChI

InChI=1S/C16H10ClN5O3S/c17-12-2-1-10(4-11(12)16(24)25)21-13(23)7-26-15-9(6-19)3-8(5-18)14(20)22-15/h1-4H,7H2,(H2,20,22)(H,21,23)(H,24,25)