sodium 2-azanyl-2-[3-chloranyl-5-(4-methylphenyl)carbothioyl-phenyl]ethanoate hydrate

Systemtic Name: sodium 2-azanyl-2-[3-chloranyl-5-(4-methylphenyl)carbothioyl-phenyl]ethanoate hydrate Openeye Name: sodium 2-amino-2-[3-chloro-5-(4-methylbenzenecarbothioyl)phenyl]acetate hydrate CAS Name: sodium 2-amino-2-[3-chloro-5-[(4-methylphenyl)-sulfanylidenemethyl]phenyl]acetate hydrate IUPAC Name: sodium 2-amino-2-[3-chloro-5-(4-methylbenzenecarbothioyl)phenyl]acetate hydrate Traditional Name: sodium 2-amino-2-[3-chloro-5-(4-methylthiobenzoyl)phenyl]acetate hydrate Formula: C16H15ClNNaO3S MolecularWeight: 359.80297

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H14ClNO2S.Na.H2O/c1-9-2-4-10(5-3-9)15(21)12-6-11(7-13(17)8-12)14(18)16(19)20;;/h2-8,14H,18H2,1H3,(H,19,20);;1H2/q;+1;/p-1