5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C17H17F3N2O5S — CID 90773913

IUPAC5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)15(24)3-1-2-10-4-5-11-8-14(23)13(7-12(11)6-10)22-9-16(25)21-28(22,26)27/h4-9,15,21,23-25H,1-3H2
InChIKeyNYSCKJIYODGOKM-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.80
Rot. Bonds5

About 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90773913) has the molecular formula C17H17F3N2O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90773913
Molecular FormulaC17H17F3N2O5S
Molecular Weight418.39 g/mol
Exact Mass418.08
IUPAC Name5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O
InChIInChI=1S/C17H17F3N2O5S/c18-17(19,20)15(24)3-1-2-10-4-5-11-8-14(23)13(7-12(11)6-10)22-9-16(25)21-28(22,26)27/h4-9,15,21,23-25H,1-3H2
InChIKeyNYSCKJIYODGOKM-UHFFFAOYSA-N
XLogP2.80
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 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) is 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O.
What is the InChIKey of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is NYSCKJIYODGOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5S/c18-17(19,20)15(24)3-1-2-10-4-5-11-8-14(23)13(7-12(11)6-10)22-9-16(25)21-28(22,26)27/h4-9,15,21,23-25H,1-3H2.
What are the key properties of 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 418.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-7-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90773913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).