(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H21N3O2S2 — CID 1389402

IUPAC(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)NC3=O)cc2c1
InChIInChI=1S/C20H21N3O2S2/c1-2-25-15-6-7-16-13(11-15)10-14(12-17-19(24)22-20(26)27-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,22,24,26)/b17-12+
InChIKeyMADPIPDDXCQWLI-SFQUDFHCSA-N
MW399.54 g/mol
LogP4.11
Rot. Bonds4

About (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1389402) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1389402
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)NC3=O)cc2c1
InChIInChI=1S/C20H21N3O2S2/c1-2-25-15-6-7-16-13(11-15)10-14(12-17-19(24)22-20(26)27-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,22,24,26)/b17-12+
InChIKeyMADPIPDDXCQWLI-SFQUDFHCSA-N
XLogP4.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721842
(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25171810
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473480
(5E)-5-[[2-(4-chlorophenyl)sulfanyl-6-methoxyquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17101170
(5Z)-3-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76839177
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
5-[(7-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3378664
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5Z)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1389402) is (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)NC3=O)cc2c1.
What is the InChIKey of (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MADPIPDDXCQWLI-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-2-25-15-6-7-16-13(11-15)10-14(12-17-19(24)22-20(26)27-17)18(21-16)23-8-4-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,22,24,26)/b17-12+.
What are the key properties of (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1389402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).