EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FXSQGNUSSGMZJP-UHFFFAOYSA-N
Smiles	N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)[N+](=O)[O-])C=C1)CCOC(=O)OCC
InChI	InChI=1/C21H20N6O5S/c1-2-31-21(28)32-13-12-26(11-3-10-22)16-6-4-15(5-7-16)24-25-20-23-18-9-8-17(27(29)30)14-19(18)33-20/h4-9,14H,2-3,11-13H2,1H3

InChI Key

FXSQGNUSSGMZJP-UHFFFAOYSA-N

Smiles

N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(=CC3S2)[N+](=O)[O-])C=C1)CCOC(=O)OCC

InChI

InChI=1/C21H20N6O5S/c1-2-31-21(28)32-13-12-26(11-3-10-22)16-6-4-15(5-7-16)24-25-20-23-18-9-8-17(27(29)30)14-19(18)33-20/h4-9,14H,2-3,11-13H2,1H3

Property Name	Value
Molecular Formula	C21H21N6O5S
Molecular Weight	468.12
AlogP	5.51
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	143.31
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H21N6O5S

Molecular Weight

468.12

AlogP

5.51

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

143.31

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	73384-65-3
NORMAN SUSDAT
PubChem	3018418

Resources

Reference

CAS NUMBER

73384-65-3

NORMAN SUSDAT

PubChem

3018418

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

2-[(2-CYANOETHYL)[4-[(6-NITROBENZOTHIAZOL-2-YL)AZO]PHENYL]AMINO]ETHYL ETHYL CARBONATE

Structure

Physicochemical Descriptors

Cross References