N-[[(3E)-5-methyl-4-oxidanylidene-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-1,5-dien-1-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[(3E)-5-methyl-4-oxidanylidene-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-1,5-dien-1-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[(3E)-3-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)-5-methyl-4-oxo-cyclohexa-1,5-dien-1-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[(3E)-5-methyl-4-oxo-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)-1-cyclohexa-1,5-dienyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[(3E)-5-methyl-4-oxo-3-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-1,5-dien-1-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[(3E)-3-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)-4-keto-5-methyl-cyclohexa-1,5-dien-1-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C29H29N5O5S MolecularWeight: 559.63606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C2NC3=C(O2)C=CC(=C3)C(C)C)C1=O)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C/C(=C\2/NC3=C(O2)C=CC(=C3)C(C)C)/C1=O)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

InChI

InChI=1S/C29H29N5O5S/c1-16(2)18-7-9-25-22(13-18)31-28(39-25)21-15-20(12-17(3)26(21)35)30-29(40)32-27(36)19-6-8-23(24(14-19)34(37)38)33-10-4-5-11-33/h6-9,12-16,31H,4-5,10-11H2,1-3H3,(H2,30,32,36,40)/b28-21+