N-[[4-chloranyl-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[4-chloranyl-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)anilino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C27H24ClN5O4S MolecularWeight: 550.02856

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)OC(=N2)C3=C(C=CC(=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-])Cl

Isomeric SMILES

CCC1=CC2=C(C=C1)OC(=N2)C3=C(C=CC(=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-])Cl

InChI

InChI=1S/C27H24ClN5O4S/c1-2-16-5-10-24-21(13-16)30-26(37-24)19-15-18(7-8-20(19)28)29-27(38)31-25(34)17-6-9-22(23(14-17)33(35)36)32-11-3-4-12-32/h5-10,13-15H,2-4,11-12H2,1H3,(H2,29,31,34,38)