ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride

C13H21ClN2O3S — CID 72710623

IUPACethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride
SMILESCCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15;/h9,13H,3-8H2,1-2H3;1H/b10-9-;
InChIKeyAOHAFCXGDWOODX-KVVVOXFISA-N
MW320.84 g/mol
LogP1.83
Rot. Bonds3

About ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride

ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride (PubChem CID 72710623) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride
PubChem CID72710623
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Nameethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride
SMILESCCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15;/h9,13H,3-8H2,1-2H3;1H/b10-9-;
InChIKeyAOHAFCXGDWOODX-KVVVOXFISA-N
XLogP1.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride?
The IUPAC name of ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride (CID 72710623) is ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride.
What is the SMILES notation for ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride?
The canonical SMILES for ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride is CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C.Cl.
What is the InChIKey of ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride?
The InChIKey is AOHAFCXGDWOODX-KVVVOXFISA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15;/h9,13H,3-8H2,1-2H3;1H/b10-9-;.
What are the key properties of ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride?
ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate;hydrochloride is sourced from PubChem (CID 72710623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).