5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C16H15FN2O4S — CID 90820682

IUPAC5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCc2cccc(F)c2)cc1O
InChIInChI=1S/C16H15FN2O4S/c17-13-3-1-2-11(8-13)4-5-12-6-7-14(15(20)9-12)19-10-16(21)18-24(19,22)23/h1-3,6-10,18,20-21H,4-5H2
InChIKeyOZWMTOQUTTWVJL-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.33
Rot. Bonds4

About 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90820682) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90820682
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCc2cccc(F)c2)cc1O
InChIInChI=1S/C16H15FN2O4S/c17-13-3-1-2-11(8-13)4-5-12-6-7-14(15(20)9-12)19-10-16(21)18-24(19,22)23/h1-3,6-10,18,20-21H,4-5H2
InChIKeyOZWMTOQUTTWVJL-UHFFFAOYSA-N
XLogP2.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90820682) is 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(CCc2cccc(F)c2)cc1O.
What is the InChIKey of 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is OZWMTOQUTTWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c17-13-3-1-2-11(8-13)4-5-12-6-7-14(15(20)9-12)19-10-16(21)18-24(19,22)23/h1-3,6-10,18,20-21H,4-5H2.
What are the key properties of 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 350.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-fluorophenyl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90820682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).