4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide

C20H15F3N2O5S — CID 25009026

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O5S/c1-2-29-15-7-10(8-16-18(27)25-19(28)31-16)3-5-14(15)30-13-6-4-11(17(24)26)9-12(13)20(21,22)23/h3-9H,2H2,1H3,(H2,24,26)(H,25,27,28)/b16-8-
InChIKeyNFDTYOBETFOCRR-PXNMLYILSA-N
MW452.41 g/mol
LogP4.32
Rot. Bonds6

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide (PubChem CID 25009026) has the molecular formula C20H15F3N2O5S and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide
PubChem CID25009026
Molecular FormulaC20H15F3N2O5S
Molecular Weight452.41 g/mol
Exact Mass452.07
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O5S/c1-2-29-15-7-10(8-16-18(27)25-19(28)31-16)3-5-14(15)30-13-6-4-11(17(24)26)9-12(13)20(21,22)23/h3-9H,2H2,1H3,(H2,24,26)(H,25,27,28)/b16-8-
InChIKeyNFDTYOBETFOCRR-PXNMLYILSA-N
XLogP4.32
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
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 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide (CID 25009026) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide is CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is NFDTYOBETFOCRR-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15F3N2O5S/c1-2-29-15-7-10(8-16-18(27)25-19(28)31-16)3-5-14(15)30-13-6-4-11(17(24)26)9-12(13)20(21,22)23/h3-9H,2H2,1H3,(H2,24,26)(H,25,27,28)/b16-8-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 452.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25009026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).