ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

C20H18N2O5S — CID 3735070

IUPACethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-27-19(25)13-8-10-14(11-9-13)21-17(23)12-16-18(24)22(20(26)28-16)15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,21,23)
InChIKeyYQWYXJYITQVIMI-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 3735070) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
PubChem CID3735070
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Nameethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-2-27-19(25)13-8-10-14(11-9-13)21-17(23)12-16-18(24)22(20(26)28-16)15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,21,23)
InChIKeyYQWYXJYITQVIMI-UHFFFAOYSA-N
XLogP3.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 3735070) is ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The InChIKey is YQWYXJYITQVIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-2-27-19(25)13-8-10-14(11-9-13)21-17(23)12-16-18(24)22(20(26)28-16)15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 398.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3735070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).