4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile

C18H18FN3O5S — CID 153379927

IUPAC4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C18H18FN3O5S/c1-18(2,10-20)5-6-27-12-4-3-11-7-14(23)17(16(19)13(11)8-12)22-9-15(24)21-28(22,25)26/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,21,24)
InChIKeyZZDVJLRHZAYBHC-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.18
Rot. Bonds5

About 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile

4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile (PubChem CID 153379927) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile
PubChem CID153379927
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C18H18FN3O5S/c1-18(2,10-20)5-6-27-12-4-3-11-7-14(23)17(16(19)13(11)8-12)22-9-15(24)21-28(22,25)26/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,21,24)
InChIKeyZZDVJLRHZAYBHC-UHFFFAOYSA-N
XLogP2.18
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile (CID 153379927) is 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile?
The InChIKey is ZZDVJLRHZAYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-18(2,10-20)5-6-27-12-4-3-11-7-14(23)17(16(19)13(11)8-12)22-9-15(24)21-28(22,25)26/h3-4,7-8,23H,5-6,9H2,1-2H3,(H,21,24).
What are the key properties of 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile?
4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile has a molecular weight of 407.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile is sourced from PubChem (CID 153379927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).