2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C22H21NO5S2 — CID 43863291

IUPAC2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H21NO5S2/c1-4-27-18-11-15(9-10-17(18)28-14(3)21(25)26)12-19-20(24)23(22(29)30-19)16-8-6-5-7-13(16)2/h5-12,14H,4H2,1-3H3,(H,25,26)/b19-12+
InChIKeyAZTPGAIUXIEBFT-XDHOZWIPSA-N
MW443.55 g/mol
LogP4.65
Rot. Bonds7

About 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43863291) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43863291
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H21NO5S2/c1-4-27-18-11-15(9-10-17(18)28-14(3)21(25)26)12-19-20(24)23(22(29)30-19)16-8-6-5-7-13(16)2/h5-12,14H,4H2,1-3H3,(H,25,26)/b19-12+
InChIKeyAZTPGAIUXIEBFT-XDHOZWIPSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863295
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
2-[2-ethoxy-4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863380
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345373
2-[4-[(E)-[3-[4-chloro-2-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863324
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351936
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719831
2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863383
2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43863489
2-[2-ethoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 55433950
2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126337965

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43863291) is 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is AZTPGAIUXIEBFT-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-4-27-18-11-15(9-10-17(18)28-14(3)21(25)26)12-19-20(24)23(22(29)30-19)16-8-6-5-7-13(16)2/h5-12,14H,4H2,1-3H3,(H,25,26)/b19-12+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43863291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).