ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C15H20N2O3S2 — CID 130328015

IUPACethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\C=C\N2CCCCC2)SC1=S
InChIInChI=1S/C15H20N2O3S2/c1-2-20-13(18)11-17-14(19)12(22-15(17)21)7-6-10-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/b10-6+,12-7+
InChIKeyMJSHLAOWDHZAPL-QXZILWSFSA-N
MW340.47 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 130328015) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID130328015
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Nameethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\C=C\N2CCCCC2)SC1=S
InChIInChI=1S/C15H20N2O3S2/c1-2-20-13(18)11-17-14(19)12(22-15(17)21)7-6-10-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/b10-6+,12-7+
InChIKeyMJSHLAOWDHZAPL-QXZILWSFSA-N
XLogP2.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 130327988
ethyl 2-[(5E)-5-[(2Z)-2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 130327970
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59595237
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4671110
(5Z)-5-(2,2-dimethylpropylidene)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14711713
(5Z)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531528
ethyl 2-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401630
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 130328015) is ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)/C(=C\C=C\N2CCCCC2)SC1=S.
What is the InChIKey of ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is MJSHLAOWDHZAPL-QXZILWSFSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-2-20-13(18)11-17-14(19)12(22-15(17)21)7-6-10-16-8-4-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3/b10-6+,12-7+.
What are the key properties of ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 340.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 130328015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).