2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile

C17H12F3N3O4S — CID 123954744

IUPAC2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cc2ccc(N3C=C(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/h1-5,7,9,22,24-25H,6H2
InChIKeyQPHPXJJZXBEWNO-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]-6-(trifluoromethyl)benzonitrile

2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile (PubChem CID 123954744) 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]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
PubChem CID123954744
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]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cc2ccc(N3C=C(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/h1-5,7,9,22,24-25H,6H2
InChIKeyQPHPXJJZXBEWNO-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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Related Compounds

2-[[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
CID 17747052
5-[4-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17747285
2-[[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
CID 59850282
2-[[3-Hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
CID 70813799
5-[7-(2-fluorophenyl)-3-hydroxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90693785
5-(1-fluoro-3-hydroxynaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90703455
5-[4-[(3-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90742153
5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90773913
5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90820682
3-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]benzonitrile
CID 90839518
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90922099

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]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile (CID 123954744) is 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(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]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile is N#Cc1c(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)cccc1C(F)(F)F.
What is the InChIKey of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is QPHPXJJZXBEWNO-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/h1-5,7,9,22,24-25H,6H2.
What are the key properties of 2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile?
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(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]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 123954744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).