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

C17H16F3N3O4S — CID 174569168

IUPAC2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(O)NS2(O)O)c(O)c1
InChIInChI=1S/C17H16F3N3O4S/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/h1-4,6-7,16,22,24-27H,5,9H2
InChIKeyRCZAODSXUJYSQP-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.18
Rot. Bonds3

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

2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (PubChem CID 174569168) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
PubChem CID174569168
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(O)NS2(O)O)c(O)c1
InChIInChI=1S/C17H16F3N3O4S/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/h1-4,6-7,16,22,24-27H,5,9H2
InChIKeyRCZAODSXUJYSQP-UHFFFAOYSA-N
XLogP3.18
TPSA119.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-[3-Hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17751357
5-[2-Hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24956456
2-[[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
CID 59850282
3-(1,1-Dioxo-1,2,5-thiadiazolidin-2-yl)-6-[3-(trifluoromethyl)phenyl]naphthalen-2-ol
CID 68447703
2-[[3-Hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
CID 70813799
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
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile
CID 91450068
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-6-(trifluoromethyl)benzonitrile
CID 123954744
2-(1,1-Dioxo-1,2,5-thiadiazolidin-2-yl)-5-[(2-fluoro-4-methylphenyl)methyl]phenol
CID 141172592
3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol
CID 141174415
2-(1,1-Dioxo-1,2,5-thiadiazolidin-2-yl)-5-[2-(3-fluorophenyl)ethyl]phenol
CID 142784641

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile (CID 174569168) is 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1Cc1ccc(N2CC(O)NS2(O)O)c(O)c1.
What is the InChIKey of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is RCZAODSXUJYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/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/h1-4,6-7,16,22,24-27H,5,9H2.
What are the key properties of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile?
2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 415.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).