(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H28N2O2S2 — CID 5350093

IUPAC(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H28N2O2S2/c1-2-19-8-10-21(11-9-19)17-23-25(30)28(26(31)32-23)18-24(29)27-14-12-22(13-15-27)16-20-6-4-3-5-7-20/h3-11,17,22H,2,12-16,18H2,1H3/b23-17-
InChIKeyVKHYLPDDLYPAGV-QJOMJCCJSA-N
MW464.66 g/mol
LogP4.93
Rot. Bonds6

About (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5350093) has the molecular formula C26H28N2O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5350093
Molecular FormulaC26H28N2O2S2
Molecular Weight464.66 g/mol
Exact Mass464.16
IUPAC Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H28N2O2S2/c1-2-19-8-10-21(11-9-19)17-23-25(30)28(26(31)32-23)18-24(29)27-14-12-22(13-15-27)16-20-6-4-3-5-7-20/h3-11,17,22H,2,12-16,18H2,1H3/b23-17-
InChIKeyVKHYLPDDLYPAGV-QJOMJCCJSA-N
XLogP4.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344084
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202695
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 2894168
(5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509549
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
(5E)-3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205004
5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759353
5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894780
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5350093) is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VKHYLPDDLYPAGV-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H28N2O2S2/c1-2-19-8-10-21(11-9-19)17-23-25(30)28(26(31)32-23)18-24(29)27-14-12-22(13-15-27)16-20-6-4-3-5-7-20/h3-11,17,22H,2,12-16,18H2,1H3/b23-17-.
What are the key properties of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.66 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5350093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).