(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

C23H20N2O2S2 — CID 6531528

IUPAC(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
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H20N2O2S2/c26-21(24-15-7-12-18-11-4-5-13-19(18)24)16-25-22(27)20(29-23(25)28)14-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-14-
InChIKeyGHNKXAQEPOYXMX-RJUDDVPQSA-N
MW420.56 g/mol
LogP4.42
Rot. Bonds4

About (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

(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 (PubChem CID 6531528) has the molecular formula C23H20N2O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6531528
Molecular FormulaC23H20N2O2S2
Molecular Weight420.56 g/mol
Exact Mass420.10
IUPAC Name(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
SMILESO=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H20N2O2S2/c26-21(24-15-7-12-18-11-4-5-13-19(18)24)16-25-22(27)20(29-23(25)28)14-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-14-
InChIKeyGHNKXAQEPOYXMX-RJUDDVPQSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4089327
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6387982
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59595237
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
(5Z)-5-[(Z)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252865
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629525
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 1321800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is GHNKXAQEPOYXMX-RJUDDVPQSA-N. The full InChI is InChI=1S/C23H20N2O2S2/c26-21(24-15-7-12-18-11-4-5-13-19(18)24)16-25-22(27)20(29-23(25)28)14-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-14-.
What are the key properties of (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?
(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 has a molecular weight of 420.56 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6531528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).