N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-ethoxy-3-nitro-benzamide

Systemtic Name: N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-ethoxy-3-nitro-benzamide Openeye Name: N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-ethoxy-3-nitro-benzamide CAS Name: 4-ethoxy-3-nitro-N-[[[2-(1-oxobutylamino)-1,3-benzothiazol-6-yl]amino]-sulfanylidenemethyl]benzamide IUPAC Name: N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide Traditional Name: N-[(2-butyramido-1,3-benzothiazol-6-yl)thiocarbamoyl]-4-ethoxy-3-nitro-benzamide Formula: C21H21N5O5S2 MolecularWeight: 487.55194

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=NC2=C(S1)C=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)OCC)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)NC1=NC2=C(S1)C=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)OCC)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5S2/c1-3-5-18(27)24-21-23-14-8-7-13(11-17(14)33-21)22-20(32)25-19(28)12-6-9-16(31-4-2)15(10-12)26(29)30/h6-11H,3-5H2,1-2H3,(H,23,24,27)(H2,22,25,28,32)