2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile

C18H13F3N2O4S — CID 70813799

IUPAC2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)14-3-2-12(8-22)13(7-14)5-11-1-4-16(17(25)6-11)23-9-15(24)10-28(23,26)27/h1-4,6-7,25H,5,9-10H2
InChIKeyMAWFSZCHYNPPJK-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.59
Rot. Bonds3

About 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile

2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (PubChem CID 70813799) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
PubChem CID70813799
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)14-3-2-12(8-22)13(7-14)5-11-1-4-16(17(25)6-11)23-9-15(24)10-28(23,26)27/h1-4,6-7,25H,5,9-10H2
InChIKeyMAWFSZCHYNPPJK-UHFFFAOYSA-N
XLogP2.59
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (CID 70813799) is 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1.
What is the InChIKey of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is MAWFSZCHYNPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)14-3-2-12(8-22)13(7-14)5-11-1-4-16(17(25)6-11)23-9-15(24)10-28(23,26)27/h1-4,6-7,25H,5,9-10H2.
What are the key properties of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 410.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70813799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).