ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate

C14H22N2O3S — CID 5324252

IUPACethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/S[C@H](N2CCCCC2)C(=O)N1CC
InChIInChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10+/t14-/m0/s1
InChIKeyUAXYBJSAPFTPNB-VNDWYCCKSA-N
MW298.41 g/mol
LogP1.80
Rot. Bonds4

About ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 5324252) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
PubChem CID5324252
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/S[C@H](N2CCCCC2)C(=O)N1CC
InChIInChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10+/t14-/m0/s1
InChIKeyUAXYBJSAPFTPNB-VNDWYCCKSA-N
XLogP1.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.80
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 (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate (CID 5324252) is ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/S[C@H](N2CCCCC2)C(=O)N1CC.
What is the InChIKey of ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is UAXYBJSAPFTPNB-VNDWYCCKSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10+/t14-/m0/s1.
What are the key properties of ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 298.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5S)-3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 5324252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).