[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxidanylidene-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate chloride

Systemtic Name: [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxidanylidene-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate chloride Openeye Name: [6-butyl-3-(2-methylthiazol-4-yl)-4-oxo-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate chloride CAS Name: 2-pyrrolidin-1-iumcarboxylic acid [6-butyl-3-(2-methyl-4-thiazolyl)-4-oxo-1-benzopyran-7-yl] ester chloride IUPAC Name: [6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate chloride Traditional Name: pyrrolidin-1-ium-2-carboxylic acid [6-butyl-4-keto-3-(2-methylthiazol-4-yl)chromen-7-yl] ester chloride Formula: C22H25ClN2O4S MolecularWeight: 448.9629

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CSC(=N3)C)OC(=O)C4CCC[NH2+]4.[Cl-]

Isomeric SMILES

CCCCC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CSC(=N3)C)OC(=O)C4CCC[NH2+]4.[Cl-]

InChI

InChI=1S/C22H24N2O4S.ClH/c1-3-4-6-14-9-15-20(10-19(14)28-22(26)17-7-5-8-23-17)27-11-16(21(15)25)18-12-29-13(2)24-18;/h9-12,17,23H,3-8H2,1-2H3;1H