ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C15H22N2O4S — CID 6212607

IUPACethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCCC(C)C1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(20)7-14-17(13(19)10-22-14)9-12(18)16-6-4-5-11(2)8-16/h7,11H,3-6,8-10H2,1-2H3/b14-7-
InChIKeyLGFZMNJIVYXKOB-AUWJEWJLSA-N
MW326.42 g/mol
LogP1.22
Rot. Bonds4

About ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6212607) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6212607
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCCC(C)C1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(20)7-14-17(13(19)10-22-14)9-12(18)16-6-4-5-11(2)8-16/h7,11H,3-6,8-10H2,1-2H3/b14-7-
InChIKeyLGFZMNJIVYXKOB-AUWJEWJLSA-N
XLogP1.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.22
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-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 6212607) is ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCCC(C)C1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is LGFZMNJIVYXKOB-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-15(20)7-14-17(13(19)10-22-14)9-12(18)16-6-4-5-11(2)8-16/h7,11H,3-6,8-10H2,1-2H3/b14-7-.
What are the key properties of ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 326.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6212607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).