[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate

C21H19NO6S — CID 138961586

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H19NO6S/c1-3-27-15-7-4-13(5-8-15)12-19(23)28-16-9-6-14(10-17(16)26-2)11-18-20(24)22-21(25)29-18/h4-11H,3,12H2,1-2H3,(H,22,24,25)
InChIKeyYUVXBYLLCCASCC-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.57
Rot. Bonds7

About [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate (PubChem CID 138961586) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
PubChem CID138961586
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H19NO6S/c1-3-27-15-7-4-13(5-8-15)12-19(23)28-16-9-6-14(10-17(16)26-2)11-18-20(24)22-21(25)29-18/h4-11H,3,12H2,1-2H3,(H,22,24,25)
InChIKeyYUVXBYLLCCASCC-UHFFFAOYSA-N
XLogP3.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
CID 130222562

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate (CID 138961586) is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate?
The InChIKey is YUVXBYLLCCASCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-3-27-15-7-4-13(5-8-15)12-19(23)28-16-9-6-14(10-17(16)26-2)11-18-20(24)22-21(25)29-18/h4-11H,3,12H2,1-2H3,(H,22,24,25).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate has a molecular weight of 413.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 138961586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).