3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22N2O3S2 — CID 4089327

IUPAC3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C23H22N2O3S2/c1-2-28-18-11-9-16(10-12-18)14-20-22(27)25(23(29)30-20)15-21(26)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3
InChIKeyUYASDLSKAHRBJN-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.27
Rot. Bonds5

About 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4089327) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4089327
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C23H22N2O3S2/c1-2-28-18-11-9-16(10-12-18)14-20-22(27)25(23(29)30-20)15-21(26)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3
InChIKeyUYASDLSKAHRBJN-UHFFFAOYSA-N
XLogP4.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.27
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
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4756756
(5Z)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531528
ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6201740
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
(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
(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207289
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 6201735
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4089327) is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(C=C2SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UYASDLSKAHRBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-2-28-18-11-9-16(10-12-18)14-20-22(27)25(23(29)30-20)15-21(26)24-13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3.
What are the key properties of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4089327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).