5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C21H19F3N2O4S — CID 15458206

IUPAC5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4S/c1-2-30-16-8-5-13(10-17-19(28)26-20(29)31-17)9-15(16)18(27)25-11-12-3-6-14(7-4-12)21(22,23)24/h3-9,17H,2,10-11H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyTZEKAHPPDSJJMA-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.93
Rot. Bonds7

About 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 15458206) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID15458206
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4S/c1-2-30-16-8-5-13(10-17-19(28)26-20(29)31-17)9-15(16)18(27)25-11-12-3-6-14(7-4-12)21(22,23)24/h3-9,17H,2,10-11H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyTZEKAHPPDSJJMA-UHFFFAOYSA-N
XLogP3.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 15458206) is 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is TZEKAHPPDSJJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-2-30-16-8-5-13(10-17-19(28)26-20(29)31-17)9-15(16)18(27)25-11-12-3-6-14(7-4-12)21(22,23)24/h3-9,17H,2,10-11H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 452.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 15458206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).