6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C21H25N2O3S2- — CID 7912342

IUPAC6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)SC1=S
InChIInChI=1S/C21H26N2O3S2/c24-19(25)7-3-1-6-14-23-20(26)18(28-21(23)27)15-16-8-10-17(11-9-16)22-12-4-2-5-13-22/h8-11,15H,1-7,12-14H2,(H,24,25)/p-1/b18-15+
InChIKeyUWGPCRYRUOVWMY-OBGWFSINSA-M
MW417.58 g/mol
LogP3.19
Rot. Bonds8

About 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 7912342) has the molecular formula C21H25N2O3S2- and a molecular weight of 417.58 g/mol. Its IUPAC name is 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID7912342
Molecular FormulaC21H25N2O3S2-
Molecular Weight417.58 g/mol
Exact Mass417.13
IUPAC Name6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)SC1=S
InChIInChI=1S/C21H26N2O3S2/c24-19(25)7-3-1-6-14-23-20(26)18(28-21(23)27)15-16-8-10-17(11-9-16)22-12-4-2-5-13-22/h8-11,15H,1-7,12-14H2,(H,24,25)/p-1/b18-15+
InChIKeyUWGPCRYRUOVWMY-OBGWFSINSA-M
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648196
6-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2648194
(5Z)-3-(2-phenylethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2186829
4-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7912386
6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3357926
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7912388
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
6-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468295
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863

Frequently Asked Questions

What is the IUPAC name of 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 7912342) is 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is O=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)SC1=S.
What is the InChIKey of 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is UWGPCRYRUOVWMY-OBGWFSINSA-M. The full InChI is InChI=1S/C21H26N2O3S2/c24-19(25)7-3-1-6-14-23-20(26)18(28-21(23)27)15-16-8-10-17(11-9-16)22-12-4-2-5-13-22/h8-11,15H,1-7,12-14H2,(H,24,25)/p-1/b18-15+.
What are the key properties of 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 417.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 7912342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).