5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO3S3 — CID 4691417

IUPAC5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C21H20ClNO3S3/c1-3-23-20(24)19(29-21(23)27)13-14-4-9-17(18(12-14)25-2)26-10-11-28-16-7-5-15(22)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQWXLVDOSTAMXJP-UHFFFAOYSA-N
MW466.05 g/mol
LogP5.74
Rot. Bonds8

About 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4691417) has the molecular formula C21H20ClNO3S3 and a molecular weight of 466.05 g/mol. Its IUPAC name is 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4691417
Molecular FormulaC21H20ClNO3S3
Molecular Weight466.05 g/mol
Exact Mass465.03
IUPAC Name5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C21H20ClNO3S3/c1-3-23-20(24)19(29-21(23)27)13-14-4-9-17(18(12-14)25-2)26-10-11-28-16-7-5-15(22)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQWXLVDOSTAMXJP-UHFFFAOYSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271010
ethyl 2-[2-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]ethylsulfanyl]acetate
CID 2917046
(5Z)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277877
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202093
(5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663687
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870875
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233759
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4691417) is 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S.
What is the InChIKey of 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QWXLVDOSTAMXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S3/c1-3-23-20(24)19(29-21(23)27)13-14-4-9-17(18(12-14)25-2)26-10-11-28-16-7-5-15(22)6-8-16/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.05 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4691417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).