ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate

C21H19NO5S2 — CID 139661512

IUPACethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(COc2cccc(C=C3SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H19NO5S2/c1-2-25-19(23)13-27-16-8-6-14(7-9-16)12-26-17-5-3-4-15(10-17)11-18-20(24)22-21(28)29-18/h3-11H,2,12-13H2,1H3,(H,22,24,28)
InChIKeyGXAAAGKXWKBHKZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate

ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate (PubChem CID 139661512) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
PubChem CID139661512
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Nameethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(COc2cccc(C=C3SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H19NO5S2/c1-2-25-19(23)13-27-16-8-6-14(7-9-16)12-26-17-5-3-4-15(10-17)11-18-20(24)22-21(28)29-18/h3-11H,2,12-13H2,1H3,(H,22,24,28)
InChIKeyGXAAAGKXWKBHKZ-UHFFFAOYSA-N
XLogP3.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate with MolForge

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Related Compounds

(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191281
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634060
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate (CID 139661512) is ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(COc2cccc(C=C3SC(=S)NC3=O)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate?
The InChIKey is GXAAAGKXWKBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-2-25-19(23)13-27-16-8-6-14(7-9-16)12-26-17-5-3-4-15(10-17)11-18-20(24)22-21(28)29-18/h3-11H,2,12-13H2,1H3,(H,22,24,28).
What are the key properties of ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate?
ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate has a molecular weight of 429.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate is sourced from PubChem (CID 139661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).