2-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylbenzoic acid hydrochloride

Systemtic Name: 2-[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylbenzoic acid hydrochloride Openeye Name: 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylbenzoic acid hydrochloride CAS Name: 2-[[2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]thio]benzoic acid hydrochloride IUPAC Name: 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylbenzoic acid hydrochloride Traditional Name: 2-[[2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl]thio]benzoic acid hydrochloride Formula: C17H19ClN4O3S MolecularWeight: 394.87576

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC=CC=N2)C(=O)CSC3=CC=CC=C3C(=O)O.Cl

Isomeric SMILES

C1CN(CCN1C2=NC=CC=N2)C(=O)CSC3=CC=CC=C3C(=O)O.Cl

InChI

InChI=1S/C17H18N4O3S.ClH/c22-15(12-25-14-5-2-1-4-13(14)16(23)24)20-8-10-21(11-9-20)17-18-6-3-7-19-17;/h1-7H,8-12H2,(H,23,24);1H