2-[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-oxidanylidene-3-phenylazanyl-propanoic acid

Systemtic Name: 2-[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-oxidanylidene-3-phenylazanyl-propanoic acid Openeye Name: 3-anilino-2-[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-oxo-propanoic acid CAS Name: 3-anilino-2-[[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)thio]methyl]-3-oxopropanoic acid IUPAC Name: 3-anilino-2-[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-oxopropanoic acid Traditional Name: 3-anilino-3-keto-2-[[(5-nitro-6-propyl-1,3-benzothiazol-2-yl)thio]methyl]propionic acid Formula: C20H19N3O5S2 MolecularWeight: 445.51196

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)SCC(C(=O)NC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCCC1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)SCC(C(=O)NC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H19N3O5S2/c1-2-6-12-9-17-15(10-16(12)23(27)28)22-20(30-17)29-11-14(19(25)26)18(24)21-13-7-4-3-5-8-13/h3-5,7-10,14H,2,6,11H2,1H3,(H,21,24)(H,25,26)