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

C23H23NO5S — CID 130222083

IUPAC[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)CCCCc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-2-28-19-14-17(15-20-22(26)24-23(27)30-20)12-13-18(19)29-21(25)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3,(H,24,26,27)/b20-15-
InChIKeyJBQCFVFTUZFEDG-HKWRFOASSA-N
MW425.51 g/mol
LogP4.73
Rot. Bonds9

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

[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate (PubChem CID 130222083) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate
PubChem CID130222083
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)CCCCc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-2-28-19-14-17(15-20-22(26)24-23(27)30-20)12-13-18(19)29-21(25)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3,(H,24,26,27)/b20-15-
InChIKeyJBQCFVFTUZFEDG-HKWRFOASSA-N
XLogP4.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate?
The IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate (CID 130222083) is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate.
What is the SMILES notation for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate?
The canonical SMILES for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate is CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)CCCCc1ccccc1.
What is the InChIKey of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate?
The InChIKey is JBQCFVFTUZFEDG-HKWRFOASSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-2-28-19-14-17(15-20-22(26)24-23(27)30-20)12-13-18(19)29-21(25)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3,(H,24,26,27)/b20-15-.
What are the key properties of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate?
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate has a molecular weight of 425.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 5-phenylpentanoate is sourced from PubChem (CID 130222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).