2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile

C17H12F3N3O4S — CID 59850282

IUPAC2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-1-2-11(12(13)8-21)6-10-4-5-14(15(24)7-10)23-9-16(25)22-28(23,26)27/h1-5,7,24H,6,9H2,(H,22,25)
InChIKeyJCOSENQIAGEUAY-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.05
Rot. Bonds3

About 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile

2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile (PubChem CID 59850282) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
PubChem CID59850282
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-1-2-11(12(13)8-21)6-10-4-5-14(15(24)7-10)23-9-16(25)22-28(23,26)27/h1-5,7,24H,6,9H2,(H,22,25)
InChIKeyJCOSENQIAGEUAY-UHFFFAOYSA-N
XLogP2.05
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile (CID 59850282) is 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile is N#Cc1c(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cccc1C(F)(F)F.
What is the InChIKey of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is JCOSENQIAGEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-1-2-11(12(13)8-21)6-10-4-5-14(15(24)7-10)23-9-16(25)22-28(23,26)27/h1-5,7,24H,6,9H2,(H,22,25).
What are the key properties of 2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 411.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 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-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59850282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).