5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO5S2 — CID 2906828

IUPAC5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cccc(OC)c1
InChIInChI=1S/C22H23NO5S2/c1-3-26-19-12-15(13-20-21(24)23-22(29)30-20)8-9-18(19)28-11-5-10-27-17-7-4-6-16(14-17)25-2/h4,6-9,12-14H,3,5,10-11H2,1-2H3,(H,23,24,29)
InChIKeyMNWDKVNAQYCRJC-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.43
Rot. Bonds10

About 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2906828) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2906828
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cccc(OC)c1
InChIInChI=1S/C22H23NO5S2/c1-3-26-19-12-15(13-20-21(24)23-22(29)30-20)8-9-18(19)28-11-5-10-27-17-7-4-6-16(14-17)25-2/h4,6-9,12-14H,3,5,10-11H2,1-2H3,(H,23,24,29)
InChIKeyMNWDKVNAQYCRJC-UHFFFAOYSA-N
XLogP4.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
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-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907266
(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230636
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-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873193
(5Z)-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6144096
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659
(5Z)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2906828) is 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cccc(OC)c1.
What is the InChIKey of 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MNWDKVNAQYCRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-3-26-19-12-15(13-20-21(24)23-22(29)30-20)8-9-18(19)28-11-5-10-27-17-7-4-6-16(14-17)25-2/h4,6-9,12-14H,3,5,10-11H2,1-2H3,(H,23,24,29).
What are the key properties of 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).