EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5072220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5072220


InChI Key	PUGQCSKAHXIMHN-UHFFFAOYSA-N
Smiles	CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1nc2ccc(SC#N)cc2s1
InChI	InChI=1S/C23H23N5O4S2/c1-15-12-18(28(8-10-31-16(2)29)9-11-32-17(3)30)4-6-20(15)26-27-23-25-21-7-5-19(33-14-24)13-22(21)34-23/h4-7,12-13H,8-11H2,1-3H3/b27-26+

InChI Key

PUGQCSKAHXIMHN-UHFFFAOYSA-N

Smiles

CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1nc2ccc(SC#N)cc2s1

InChI

InChI=1S/C23H23N5O4S2/c1-15-12-18(28(8-10-31-16(2)29)9-11-32-17(3)30)4-6-20(15)26-27-23-25-21-7-5-19(33-14-24)13-22(21)34-23/h4-7,12-13H,8-11H2,1-3H3/b27-26+

Property Name	Value
Molecular Formula	C23H23N5O4S2
Molecular Weight	497.12
AlogP	5.53
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	117.24
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H23N5O4S2

Molecular Weight

497.12

AlogP

5.53

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

117.24

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	71002-18-1
NORMAN SUSDAT
PubChem	116974
ChemSpider	104539.0

Resources

Reference

CAS NUMBER

71002-18-1

NORMAN SUSDAT

PubChem

116974

ChemSpider

104539.0

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

THIOCYANIC ACID, 2-[[4-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-METHYLPHENYL]AZO]-6-BENZOTHIAZOLYL ESTER

Structure

Physicochemical Descriptors

Cross References