2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C22H22N2O5S2 — CID 16629272

IUPAC2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O5S2/c1-3-28-16-8-6-15(7-9-16)23-20(26)13-24-21(27)19(31-22(24)30)12-14-5-10-17(25)18(11-14)29-4-2/h5-12,25H,3-4,13H2,1-2H3,(H,23,26)/b19-12-
InChIKeyOXIDUUCSZTVTLG-UNOMPAQXSA-N
MW458.56 g/mol
LogP4.03
Rot. Bonds8

About 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 16629272) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID16629272
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O5S2/c1-3-28-16-8-6-15(7-9-16)23-20(26)13-24-21(27)19(31-22(24)30)12-14-5-10-17(25)18(11-14)29-4-2/h5-12,25H,3-4,13H2,1-2H3,(H,23,26)/b19-12-
InChIKeyOXIDUUCSZTVTLG-UNOMPAQXSA-N
XLogP4.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 4757990
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629278
4-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
CID 16630397
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126105487
N-(3,4-dimethylphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4301975
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 16630923
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
ethyl 4-[[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632153
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201691

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 16629272) is 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)cc1.
What is the InChIKey of 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is OXIDUUCSZTVTLG-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-3-28-16-8-6-15(7-9-16)23-20(26)13-24-21(27)19(31-22(24)30)12-14-5-10-17(25)18(11-14)29-4-2/h5-12,25H,3-4,13H2,1-2H3,(H,23,26)/b19-12-.
What are the key properties of 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 16629272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).