ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate

C22H19NO5S — CID 15751799

IUPACethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H19NO5S/c1-2-28-21(26)17-10-3-14(4-11-17)7-12-18(24)16-8-5-15(6-9-16)13-19-20(25)23-22(27)29-19/h3-12,19H,2,13H2,1H3,(H,23,25,27)/b12-7+
InChIKeyAEBHUXXCGZWAFI-KPKJPENVSA-N
MW409.46 g/mol
LogP3.65
Rot. Bonds7

About ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate

ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 15751799) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID15751799
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Nameethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H19NO5S/c1-2-28-21(26)17-10-3-14(4-11-17)7-12-18(24)16-8-5-15(6-9-16)13-19-20(25)23-22(27)29-19/h3-12,19H,2,13H2,1H3,(H,23,25,27)/b12-7+
InChIKeyAEBHUXXCGZWAFI-KPKJPENVSA-N
XLogP3.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate (CID 15751799) is ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/C(=O)c2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is AEBHUXXCGZWAFI-KPKJPENVSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-2-28-21(26)17-10-3-14(4-11-17)7-12-18(24)16-8-5-15(6-9-16)13-19-20(25)23-22(27)29-19/h3-12,19H,2,13H2,1H3,(H,23,25,27)/b12-7+.
What are the key properties of ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate?
ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 409.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 15751799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).