(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22N2O2S2 — CID 90272375

IUPAC(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Oc3ccccc3)cc2)SC(=S)N1CC1CCNCC1
InChIInChI=1S/C22H22N2O2S2/c25-21-20(28-22(27)24(21)15-17-10-12-23-13-11-17)14-16-6-8-19(9-7-16)26-18-4-2-1-3-5-18/h1-9,14,17,23H,10-13,15H2/b20-14+
InChIKeyKYISZOAUHGENQX-XSFVSMFZSA-N
MW410.56 g/mol
LogP4.68
Rot. Bonds5

About (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90272375) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90272375
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Oc3ccccc3)cc2)SC(=S)N1CC1CCNCC1
InChIInChI=1S/C22H22N2O2S2/c25-21-20(28-22(27)24(21)15-17-10-12-23-13-11-17)14-16-6-8-19(9-7-16)26-18-4-2-1-3-5-18/h1-9,14,17,23H,10-13,15H2/b20-14+
InChIKeyKYISZOAUHGENQX-XSFVSMFZSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90272375) is (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Oc3ccccc3)cc2)SC(=S)N1CC1CCNCC1.
What is the InChIKey of (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KYISZOAUHGENQX-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c25-21-20(28-22(27)24(21)15-17-10-12-23-13-11-17)14-16-6-8-19(9-7-16)26-18-4-2-1-3-5-18/h1-9,14,17,23H,10-13,15H2/b20-14+.
What are the key properties of (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).