[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-tert-butylbenzoate

Systemtic Name: [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-tert-butylbenzoate Openeye Name: [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [6-[[(1-methyl-2-imidazolyl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [4-keto-6-[[(1-methylimidazol-2-yl)thio]methyl]pyran-3-yl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CN3C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CN3C

InChI

InChI=1S/C21H22N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-10-23(20)4/h5-12H,13H2,1-4H3