EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AEQ9R142XI
EPA CompTox	DTXSID1032488

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AEQ9R142XI

EPA CompTox

DTXSID1032488


InChI Key	YIJZJEYQBAAWRJ-UHFFFAOYSA-N
Smiles	FC(F)c2nc(c(C/1=N/CCS1)c(c2C(=O)OC)CC(C)C)C(F)(F)F
InChI	InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

InChI Key

YIJZJEYQBAAWRJ-UHFFFAOYSA-N

Smiles

FC(F)c2nc(c(C/1=N/CCS1)c(c2C(=O)OC)CC(C)C)C(F)(F)F

InChI

InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C16H17F5N2O2S1
Molecular Weight	396.09
AlogP	4.52
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	51.55
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H17F5N2O2S1

Molecular Weight

396.09

AlogP

4.52

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

51.55

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	117718-60-2
NORMAN SUSDAT
FDA SRS	AEQ9R142XI
PubChem	91776
ChemSpider	82873.0

Resources

Reference

CAS NUMBER

117718-60-2

NORMAN SUSDAT

FDA SRS

AEQ9R142XI

PubChem

91776

ChemSpider

82873.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIAZOPYR

Structure

Physicochemical Descriptors

Cross References