2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H15F3N2O4S — CID 86759439

IUPAC2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c1-29-15-7-2-11(9-16-18(27)25-19(28)30-16)8-12(15)10-17(26)24-14-5-3-13(4-6-14)20(21,22)23/h2-9H,10H2,1H3,(H,24,26)(H,25,27,28)
InChIKeyNDILXUJCFQTYLH-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.22
Rot. Bonds5

About 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 86759439) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID86759439
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Name2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4S/c1-29-15-7-2-11(9-16-18(27)25-19(28)30-16)8-12(15)10-17(26)24-14-5-3-13(4-6-14)20(21,22)23/h2-9H,10H2,1H3,(H,24,26)(H,25,27,28)
InChIKeyNDILXUJCFQTYLH-UHFFFAOYSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 86759439) is 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide is COc1ccc(C=C2SC(=O)NC2=O)cc1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NDILXUJCFQTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-29-15-7-2-11(9-16-18(27)25-19(28)30-16)8-12(15)10-17(26)24-14-5-3-13(4-6-14)20(21,22)23/h2-9H,10H2,1H3,(H,24,26)(H,25,27,28).
What are the key properties of 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 86759439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).