3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol

C17H17F3N2O4S — CID 141174415

IUPAC3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol
SMILESO=S1(=O)NC=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O
InChIInChI=1S/C17H17F3N2O4S/c18-17(19,20)16(24)3-1-2-11-4-5-12-10-15(23)14(9-13(12)8-11)22-7-6-21-27(22,25)26/h4-10,16,21,23-24H,1-3H2
InChIKeyOYPWBSMPESSKJX-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.92
Rot. Bonds5

About 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol

3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol (PubChem CID 141174415) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol.

Molecular Properties

Compound Name3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol
PubChem CID141174415
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol
SMILESO=S1(=O)NC=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O
InChIInChI=1S/C17H17F3N2O4S/c18-17(19,20)16(24)3-1-2-11-4-5-12-10-15(23)14(9-13(12)8-11)22-7-6-21-27(22,25)26/h4-10,16,21,23-24H,1-3H2
InChIKeyOYPWBSMPESSKJX-UHFFFAOYSA-N
XLogP2.92
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol?
The IUPAC name of 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol (CID 141174415) is 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol.
What is the SMILES notation for 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol?
The canonical SMILES for 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol is O=S1(=O)NC=CN1c1cc2cc(CCCC(O)C(F)(F)F)ccc2cc1O.
What is the InChIKey of 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol?
The InChIKey is OYPWBSMPESSKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c18-17(19,20)16(24)3-1-2-11-4-5-12-10-15(23)14(9-13(12)8-11)22-7-6-21-27(22,25)26/h4-10,16,21,23-24H,1-3H2.
What are the key properties of 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol?
3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol has a molecular weight of 402.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-(5,5,5-trifluoro-4-hydroxypentyl)naphthalen-2-ol is sourced from PubChem (CID 141174415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).