4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C23H23NO5S2 — CID 75409242

IUPAC4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1
InChIInChI=1S/C23H23NO5S2/c1-16-5-2-3-6-19(16)29-14-13-28-18-10-8-17(9-11-18)15-20-22(27)24(23(30)31-20)12-4-7-21(25)26/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,26)/b20-15+
InChIKeyRXKZVLWMCCRWPS-HMMYKYKNSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds10

About 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 75409242) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID75409242
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1
InChIInChI=1S/C23H23NO5S2/c1-16-5-2-3-6-19(16)29-14-13-28-18-10-8-17(9-11-18)15-20-22(27)24(23(30)31-20)12-4-7-21(25)26/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,26)/b20-15+
InChIKeyRXKZVLWMCCRWPS-HMMYKYKNSA-N
XLogP4.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
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

4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
(5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2149731
6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195805
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
3-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198514
4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
6-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195825
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18847816

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 75409242) is 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1.
What is the InChIKey of 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is RXKZVLWMCCRWPS-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H23NO5S2/c1-16-5-2-3-6-19(16)29-14-13-28-18-10-8-17(9-11-18)15-20-22(27)24(23(30)31-20)12-4-7-21(25)26/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,25,26)/b20-15+.
What are the key properties of 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 75409242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).