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

Systemtic Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[(4,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C21H21N5O5S2 MolecularWeight: 487.55194

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C2C(=C1)SC(=N2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])OC

Isomeric SMILES

COC1=CC(=C2C(=C1)SC(=N2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])OC

InChI

InChI=1S/C21H21N5O5S2/c1-30-13-10-16(31-2)18-17(11-13)33-21(22-18)24-20(32)23-19(27)12-5-6-14(15(9-12)26(28)29)25-7-3-4-8-25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,22,23,24,27,32)