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

C14H20N2O3S2 — CID 130327988

IUPACethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\C=C\N(CC)CC)SC1=S
InChIInChI=1S/C14H20N2O3S2/c1-4-15(5-2)9-7-8-11-13(18)16(14(20)21-11)10-12(17)19-6-3/h7-9H,4-6,10H2,1-3H3/b9-7+,11-8+
InChIKeyAGRHSOCTOAFVSG-BIZFVBGRSA-N
MW328.46 g/mol
LogP2.15
Rot. Bonds7

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

ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 130327988) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID130327988
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C\C=C\N(CC)CC)SC1=S
InChIInChI=1S/C14H20N2O3S2/c1-4-15(5-2)9-7-8-11-13(18)16(14(20)21-11)10-12(17)19-6-3/h7-9H,4-6,10H2,1-3H3/b9-7+,11-8+
InChIKeyAGRHSOCTOAFVSG-BIZFVBGRSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.15
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-[(5E)-4-oxo-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 130328015
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
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-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2180071
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4671110
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619
ethyl 2-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401630
2-(dimethylamino)ethyl 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2250569
methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 131873631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 130327988) is ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)/C(=C\C=C\N(CC)CC)SC1=S.
What is the InChIKey of ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is AGRHSOCTOAFVSG-BIZFVBGRSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-4-15(5-2)9-7-8-11-13(18)16(14(20)21-11)10-12(17)19-6-3/h7-9H,4-6,10H2,1-3H3/b9-7+,11-8+.
What are the key properties of ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 328.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(E)-3-(diethylamino)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 130327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).