(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO3S2 — CID 2277683

IUPAC(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(Cl)c(C)c2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-3-23-20(24)19(28-21(23)27)13-15-6-4-5-7-18(15)26-11-10-25-16-8-9-17(22)14(2)12-16/h4-9,12-13H,3,10-11H2,1-2H3/b19-13-
InChIKeyJLLUPBJSXHWDLQ-UYRXBGFRSA-N
MW433.98 g/mol
LogP5.33
Rot. Bonds7

About (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2277683) has the molecular formula C21H20ClNO3S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2277683
Molecular FormulaC21H20ClNO3S2
Molecular Weight433.98 g/mol
Exact Mass433.06
IUPAC Name(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(Cl)c(C)c2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-3-23-20(24)19(28-21(23)27)13-15-6-4-5-7-18(15)26-11-10-25-16-8-9-17(22)14(2)12-16/h4-9,12-13H,3,10-11H2,1-2H3/b19-13-
InChIKeyJLLUPBJSXHWDLQ-UYRXBGFRSA-N
XLogP5.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[3-(benzyloxy)benzylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 6039861
{5-[3-(2,4-Dichloro-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1369404
[(5E)-5-{3-[(4-chlorobenzyl)oxy]benzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1987744
(5Z)-5-{[2-(Benzyloxy)-5-chlorophenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271191
(5-{3-[(4-Chlorobenzyl)oxy]-4-methoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 2203857
((5E)-5-{2-[(4-chlorobenzyl)oxy]benzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 1325815
5-(3-(4-Chlorophenoxy)benzylidene)-2-thioxothiazolidin-4-one
CID 44425392
3-((5E)-5-{3-[(4-Chlorobenzyl)oxy]benzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)propanoic acid
CID 1528431
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2270927
(5E)-5-({4-[(2-Chlorophenyl)methoxy]-3-methoxyphenyl}methylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1776521
(5Z)-3-ethyl-5-[3-(2-phenoxyethoxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 2290987
[(5E)-5-{4-[(2-chlorobenzyl)oxy]-3-methoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201328

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2277683) is (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(Cl)c(C)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JLLUPBJSXHWDLQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20ClNO3S2/c1-3-23-20(24)19(28-21(23)27)13-15-6-4-5-7-18(15)26-11-10-25-16-8-9-17(22)14(2)12-16/h4-9,12-13H,3,10-11H2,1-2H3/b19-13-.
What are the key properties of (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.98 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2277683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).