(E)-N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

Systemtic Name: (E)-N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide Openeye Name: (E)-N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide CAS Name: (E)-N-[[(6-butyl-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-3-(3-nitrophenyl)-2-propenamide IUPAC Name: (E)-N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide Traditional Name: (E)-N-[(6-butyl-1,3-benzothiazol-2-yl)thiocarbamoyl]-3-(3-nitrophenyl)acrylamide Formula: C21H20N4O3S2 MolecularWeight: 440.5385

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O3S2/c1-2-3-5-15-8-10-17-18(13-15)30-21(22-17)24-20(29)23-19(26)11-9-14-6-4-7-16(12-14)25(27)28/h4,6-13H,2-3,5H2,1H3,(H2,22,23,24,26,29)/b11-9+