2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile

C17H12F3N3O4S — CID 91450068

IUPAC2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-2-11(8-21)12(7-13)5-10-1-4-14(15(24)6-10)23-9-16(25)22-28(23,26)27/h1-4,6-7,9,22,24-25H,5H2
InChIKeyOOTCGVNLESWSDU-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.88
Rot. Bonds3

About 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile

2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (PubChem CID 91450068) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
PubChem CID91450068
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-2-11(8-21)12(7-13)5-10-1-4-14(15(24)6-10)23-9-16(25)22-28(23,26)27/h1-4,6-7,9,22,24-25H,5H2
InChIKeyOOTCGVNLESWSDU-UHFFFAOYSA-N
XLogP2.88
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (CID 91450068) is 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is OOTCGVNLESWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)13-3-2-11(8-21)12(7-13)5-10-1-4-14(15(24)6-10)23-9-16(25)22-28(23,26)27/h1-4,6-7,9,22,24-25H,5H2.
What are the key properties of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 411.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91450068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).