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

C13H20N2O3S — CID 3038220

IUPACethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1S[C@H](N2CCCCC2)C(=O)N1C
InChIInChI=1S/C13H20N2O3S/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/t13-/m0/s1
InChIKeyZCKKHYXUQFTBIK-ZDUSSCGKSA-N
MW284.38 g/mol
LogP1.41
Rot. Bonds3

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

ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 3038220) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
PubChem CID3038220
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1S[C@H](N2CCCCC2)C(=O)N1C
InChIInChI=1S/C13H20N2O3S/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/t13-/m0/s1
InChIKeyZCKKHYXUQFTBIK-ZDUSSCGKSA-N
XLogP1.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.41
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 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate (CID 3038220) is ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=C1S[C@H](N2CCCCC2)C(=O)N1C.
What is the InChIKey of ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is ZCKKHYXUQFTBIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O3S/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/t13-/m0/s1.
What are the key properties of ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 284.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S)-3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 3038220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).