EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O94697VKTV
EPA CompTox	DTXSID3062607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O94697VKTV

EPA CompTox

DTXSID3062607


InChI Key	WXPLRSVMGRAIGW-UHFFFAOYSA-N
Smiles	CC(=O)Nc1nccs1
InChI	InChI=1S/C5H6N2OS/c1-4(8)7-5-6-2-3-9-5/h2-3H,1H3,(H,6,7,8)

InChI Key

WXPLRSVMGRAIGW-UHFFFAOYSA-N

Smiles

CC(=O)Nc1nccs1

InChI

InChI=1S/C5H6N2OS/c1-4(8)7-5-6-2-3-9-5/h2-3H,1H3,(H,6,7,8)

Property Name	Value
Molecular Formula	C5H6N2O1S1
Molecular Weight	142.02
AlogP	1.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	45.48
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6N2O1S1

Molecular Weight

142.02

AlogP

1.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

45.48

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	2719-23-5
NORMAN SUSDAT
FDA SRS	O94697VKTV
PubChem	17625
ChemSpider	16659.0

Resources

Reference

CAS NUMBER

2719-23-5

NORMAN SUSDAT

FDA SRS

O94697VKTV

PubChem

17625

ChemSpider

16659.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ACETAMIDE, N-2-THIAZOLYL-

Structure

Physicochemical Descriptors

Cross References