2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide

C20H18N2O5S2 — CID 16634090

IUPAC2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H18N2O5S2/c1-2-26-16-9-12(10-17-19(25)22-20(28)29-17)3-8-15(16)27-11-18(24)21-13-4-6-14(23)7-5-13/h3-10,23H,2,11H2,1H3,(H,21,24)(H,22,25,28)/b17-10-
InChIKeyOXYMAPRQLVVBMF-YVLHZVERSA-N
MW430.51 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide

2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16634090) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide
PubChem CID16634090
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H18N2O5S2/c1-2-26-16-9-12(10-17-19(25)22-20(28)29-17)3-8-15(16)27-11-18(24)21-13-4-6-14(23)7-5-13/h3-10,23H,2,11H2,1H3,(H,21,24)(H,22,25,28)/b17-10-
InChIKeyOXYMAPRQLVVBMF-YVLHZVERSA-N
XLogP3.30
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19256391
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 16634196
2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2688423
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
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
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 126229724
2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 124660504
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
2-[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 137166630
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide (CID 16634090) is 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(O)cc1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is OXYMAPRQLVVBMF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-2-26-16-9-12(10-17-19(25)22-20(28)29-17)3-8-15(16)27-11-18(24)21-13-4-6-14(23)7-5-13/h3-10,23H,2,11H2,1H3,(H,21,24)(H,22,25,28)/b17-10-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 430.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16634090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).