sodium 2-[1-methyl-5-(4-methylphenyl)carbothioyl-pyrrol-2-yl]ethanoate dihydrate

Systemtic Name: sodium 2-[1-methyl-5-(4-methylphenyl)carbothioyl-pyrrol-2-yl]ethanoate dihydrate Openeye Name: sodium 2-[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]acetate dihydrate CAS Name: sodium 2-[1-methyl-5-[(4-methylphenyl)-sulfanylidenemethyl]-2-pyrrolyl]acetate dihydrate IUPAC Name: sodium 2-[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]acetate dihydrate Traditional Name: sodium 2-[1-methyl-5-(4-methylthiobenzoyl)pyrrol-2-yl]acetate dihydrate Formula: C15H18NNaO4S MolecularWeight: 331.36249

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=S)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)C(=S)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]

InChI

InChI=1S/C15H15NO2S.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1