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

C25H26N2O2S2 — CID 1344084

IUPAC(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H26N2O2S2/c1-18-7-9-20(10-8-18)16-22-24(29)27(25(30)31-22)17-23(28)26-13-11-21(12-14-26)15-19-5-3-2-4-6-19/h2-10,16,21H,11-15,17H2,1H3/b22-16-
InChIKeyCYCGDWJGGTWCBM-JWGURIENSA-N
MW450.63 g/mol
LogP4.68
Rot. Bonds5

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

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1344084) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1344084
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H26N2O2S2/c1-18-7-9-20(10-8-18)16-22-24(29)27(25(30)31-22)17-23(28)26-13-11-21(12-14-26)15-19-5-3-2-4-6-19/h2-10,16,21H,11-15,17H2,1H3/b22-16-
InChIKeyCYCGDWJGGTWCBM-JWGURIENSA-N
XLogP4.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.68
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-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350093
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202695
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
(5Z)-3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(2-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509549
(5Z)-5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19119351
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
5-[(4-methylphenyl)methylidene]-3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3718724
(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
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1344084) is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)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-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/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-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CYCGDWJGGTWCBM-JWGURIENSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-18-7-9-20(10-8-18)16-22-24(29)27(25(30)31-22)17-23(28)26-13-11-21(12-14-26)15-19-5-3-2-4-6-19/h2-10,16,21H,11-15,17H2,1H3/b22-16-.
What are the key properties of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.63 g/mol, XLogP of 4.68, 5 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-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1344084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).