(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18N2O2S2 — CID 46924360

IUPAC(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2nc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C22H18N2O2S2/c1-26-18-9-10-19-16(13-18)7-8-17(23-19)14-20-21(25)24(22(27)28-20)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3/b20-14-
InChIKeyYQLCRKHGDYJKMI-ZHZULCJRSA-N
MW406.53 g/mol
LogP4.69
Rot. Bonds5

About (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46924360) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID46924360
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2nc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C22H18N2O2S2/c1-26-18-9-10-19-16(13-18)7-8-17(23-19)14-20-21(25)24(22(27)28-20)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3/b20-14-
InChIKeyYQLCRKHGDYJKMI-ZHZULCJRSA-N
XLogP4.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.69
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

(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46859336
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 40900813
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276
3-[2-(4-methoxyphenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515244
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6528250
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41064444
(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2731116
2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17129594
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862593

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46924360) is (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2nc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)ccc2c1.
What is the InChIKey of (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YQLCRKHGDYJKMI-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-26-18-9-10-19-16(13-18)7-8-17(23-19)14-20-21(25)24(22(27)28-20)12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3/b20-14-.
What are the key properties of (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46924360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).