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

C20H23NO5S — CID 137405325

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
SMILESCCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)CCC1CCCC1
InChIInChI=1S/C20H23NO5S/c1-2-25-16-11-14(12-17-19(23)21-20(24)27-17)7-9-15(16)26-18(22)10-8-13-5-3-4-6-13/h7,9,11-13H,2-6,8,10H2,1H3,(H,21,23,24)
InChIKeyXDWRBFDJKBDBKD-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.28
Rot. Bonds7

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

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate (PubChem CID 137405325) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
PubChem CID137405325
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
SMILESCCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)CCC1CCCC1
InChIInChI=1S/C20H23NO5S/c1-2-25-16-11-14(12-17-19(23)21-20(24)27-17)7-9-15(16)26-18(22)10-8-13-5-3-4-6-13/h7,9,11-13H,2-6,8,10H2,1H3,(H,21,23,24)
InChIKeyXDWRBFDJKBDBKD-UHFFFAOYSA-N
XLogP4.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
CID 130222606
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
CID 130222067
[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
CID 137405423
[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-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
(5Z)-5-[[3-ethoxy-4-[(1-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 24827530
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
CID 159621205
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate (CID 137405325) is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate is CCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)CCC1CCCC1.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate?
The InChIKey is XDWRBFDJKBDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-2-25-16-11-14(12-17-19(23)21-20(24)27-17)7-9-15(16)26-18(22)10-8-13-5-3-4-6-13/h7,9,11-13H,2-6,8,10H2,1H3,(H,21,23,24).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 137405325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).