[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C16H13N3O5S2 MolecularWeight: 391.42152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCC#C

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCC#C

InChI

InChI=1S/C16H13N3O5S2/c1-3-6-17-14(20)8-24-15(21)12-7-11(19(22)23)4-5-13(12)26-16-18-10(2)9-25-16/h1,4-5,7,9H,6,8H2,2H3,(H,17,20)