N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(1,3-benzothiazol-2-ylamino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-(1,3-benzothiazol-2-ylthiocarbamoyl)-3-nitro-4-pyrrolidino-benzamide Formula: C19H17N5O3S2 MolecularWeight: 427.49998

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C19H17N5O3S2/c25-17(21-18(28)22-19-20-13-5-1-2-6-16(13)29-19)12-7-8-14(15(11-12)24(26)27)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10H2,(H2,20,21,22,25,28)