EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID301104852

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID301104852


InChI Key	RCZJVHXVCSKDKB-OYKKKHCWSA-N
Smiles	O=C(OC1=CSC(N)=N1)/C(C(OC(C)(C)CC3(S)SC2=CC=CC=C2N3)=O)=NOC(C)C
InChI	InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

InChI Key

RCZJVHXVCSKDKB-OYKKKHCWSA-N

Smiles

O=C(OC1=CSC(N)=N1)/C(C(OC(C)(C)CC3(S)SC2=CC=CC=C2N3)=O)=NOC(C)C

InChI

InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

Property Name	Value
Molecular Formula	C20H22N4O4S3
Molecular Weight	478.08
AlogP	4.33
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	117.49
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H22N4O4S3

Molecular Weight

478.08

AlogP

4.33

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

117.49

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	89604-92-2
NORMAN SUSDAT
PubChem	13577862
ChemSpider	18761468.0

Resources

Reference

CAS NUMBER

89604-92-2

NORMAN SUSDAT

PubChem

13577862

ChemSpider

18761468.0

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...

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Last update: Monday, 3 November 2025

1,1-DIMETHYLETHYL 2-[[(Z)-[1-(2-AMINO-4-THIAZOLYL)-2-(2-BENZOTHIAZOLYLTHIO)-2-OXOETHYLIDENE]AMINO]OXY]-2-METHYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References