S-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamoylamino] 4-nitrobenzenecarbothioate

Systemtic Name: S-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamoylamino] 4-nitrobenzenecarbothioate Openeye Name: S-[[6-methyl-2-(p-tolyl)benzotriazol-5-yl]carbamoylamino] 4-nitrobenzenecarbothioate CAS Name: 4-nitrobenzenecarbothioic acid S-[[[[6-methyl-2-(4-methylphenyl)-5-benzotriazolyl]amino]-oxomethyl]amino] ester IUPAC Name: S-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamoylamino] 4-nitrobenzenecarbothioate Traditional Name: 4-nitrothiobenzoic acid S-[[6-methyl-2-(p-tolyl)benzotriazol-5-yl]carbamoylamino] ester Formula: C22H18N6O4S MolecularWeight: 462.48112

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)NSC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)NSC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C

InChI

InChI=1S/C22H18N6O4S/c1-13-3-7-16(8-4-13)27-24-19-11-14(2)18(12-20(19)25-27)23-22(30)26-33-21(29)15-5-9-17(10-6-15)28(31)32/h3-12H,1-2H3,(H2,23,26,30)