[4-[(E)-(3-butan-2-yl-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-nitrobenzoate

Systemtic Name: [4-[(E)-(3-butan-2-yl-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-nitrobenzoate Openeye Name: [4-[(E)-(4-oxo-3-sec-butyl-2-thioxo-thiazolidin-5-ylidene)methyl]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]phenyl] ester IUPAC Name: [4-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-[(E)-(4-keto-3-sec-butyl-2-thioxo-thiazolidin-5-ylidene)methyl]phenyl] ester Formula: C21H18N2O5S2 MolecularWeight: 442.50802

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SC1=S

Isomeric SMILES

CCC(C)N1C(=O)/C(=C\C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])/SC1=S

InChI

InChI=1S/C21H18N2O5S2/c1-3-13(2)22-19(24)18(30-21(22)29)11-14-7-9-17(10-8-14)28-20(25)15-5-4-6-16(12-15)23(26)27/h4-13H,3H2,1-2H3/b18-11+