(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H26N2O3S2 — CID 7559393

IUPAC(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@@H]3CC)C2=O)cc1
InChIInChI=1S/C21H26N2O3S2/c1-3-16-7-5-6-12-22(16)19(24)14-23-20(25)18(28-21(23)27)13-15-8-10-17(11-9-15)26-4-2/h8-11,13,16H,3-7,12,14H2,1-2H3/b18-13-/t16-/m0/s1
InChIKeyAENDXIASIZBEDP-CQUHBBLWSA-N
MW418.58 g/mol
LogP4.08
Rot. Bonds6

About (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7559393) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7559393
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@@H]3CC)C2=O)cc1
InChIInChI=1S/C21H26N2O3S2/c1-3-16-7-5-6-12-22(16)19(24)14-23-20(25)18(28-21(23)27)13-15-8-10-17(11-9-15)26-4-2/h8-11,13,16H,3-7,12,14H2,1-2H3/b18-13-/t16-/m0/s1
InChIKeyAENDXIASIZBEDP-CQUHBBLWSA-N
XLogP4.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1370654
(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946154
(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
ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6201740
(4S)-3-[2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 2268515
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4089327
(5E)-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946371
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758247
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7559393) is (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@@H]3CC)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AENDXIASIZBEDP-CQUHBBLWSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-3-16-7-5-6-12-22(16)19(24)14-23-20(25)18(28-21(23)27)13-15-8-10-17(11-9-15)26-4-2/h8-11,13,16H,3-7,12,14H2,1-2H3/b18-13-/t16-/m0/s1.
What are the key properties of (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).