ethyl 2-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: ethyl 2-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: ethyl 2-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-1,3-benzothiazole-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[(5-nitro-2-pyrrolidino-benzoyl)thiocarbamoylamino]-1,3-benzothiazole-6-carboxylic acid ethyl ester Formula: C22H21N5O5S2 MolecularWeight: 499.56264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C22H21N5O5S2/c1-2-32-20(29)13-5-7-16-18(11-13)34-22(23-16)25-21(33)24-19(28)15-12-14(27(30)31)6-8-17(15)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H2,23,24,25,28,33)