5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H30N2O4S2 — CID 4758247

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S
InChIInChI=1S/C23H30N2O4S2/c1-4-17-8-5-6-12-24(17)21(26)9-7-13-25-22(27)20(31-23(25)30)15-16-10-11-18(28-2)19(14-16)29-3/h10-11,14-15,17H,4-9,12-13H2,1-3H3
InChIKeyJTQKOFFVKYGQOG-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.48
Rot. Bonds8

About 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4758247) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4758247
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S
InChIInChI=1S/C23H30N2O4S2/c1-4-17-8-5-6-12-24(17)21(26)9-7-13-25-22(27)20(31-23(25)30)15-16-10-11-18(28-2)19(14-16)29-3/h10-11,14-15,17H,4-9,12-13H2,1-3H3
InChIKeyJTQKOFFVKYGQOG-UHFFFAOYSA-N
XLogP4.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40852605
(5Z)-3-[6-(2-ethylpiperidin-1-yl)-6-oxohexyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203385
N-cyclopentyl-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2912369
(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7389756
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203694
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
4-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2688909
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]hexanehydrazide
CID 6203699
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4758247) is 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JTQKOFFVKYGQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-4-17-8-5-6-12-24(17)21(26)9-7-13-25-22(27)20(31-23(25)30)15-16-10-11-18(28-2)19(14-16)29-3/h10-11,14-15,17H,4-9,12-13H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4758247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).