5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO4S2 — CID 4009922

IUPAC5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H21NO4S2/c1-3-14-4-7-16(8-5-14)25-10-11-26-17-9-6-15(12-18(17)24-2)13-19-20(23)22-21(27)28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23,27)
InChIKeyWBTQPYUTWQAEIA-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.20
Rot. Bonds8

About 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4009922) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4009922
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H21NO4S2/c1-3-14-4-7-16(8-5-14)25-10-11-26-17-9-6-15(12-18(17)24-2)13-19-20(23)22-21(27)28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23,27)
InChIKeyWBTQPYUTWQAEIA-UHFFFAOYSA-N
XLogP4.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896076
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870353
5-[[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5036953
5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907356
(5Z)-5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234797
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873193
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906828

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4009922) is 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1.
What is the InChIKey of 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBTQPYUTWQAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-3-14-4-7-16(8-5-14)25-10-11-26-17-9-6-15(12-18(17)24-2)13-19-20(23)22-21(27)28-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23,27).
What are the key properties of 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4009922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).