(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-tert-butylphenyl)methyl 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid (4-tert-butylphenyl)methyl ester IUPAC Name: (4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid (4-tert-butylbenzyl) ester Formula: C22H22N2O4S2 MolecularWeight: 442.55108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H22N2O4S2/c1-14-13-29-21(23-14)30-19-10-7-16(11-18(19)24(26)27)20(25)28-12-15-5-8-17(9-6-15)22(2,3)4/h5-11,13H,12H2,1-4H3