EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	NLBVDNLIVPMPQV-UHFFFAOYSA-N
Smiles	CCN1C(Sc2ccccc12)=CC(C)=c1sc(=C2SC(=S)N(CC(O)=O)C2=O)n(CC(O)=O)c1=O
InChI	InChI=1S/C22H19N3O6S4/c1-3-23-12-6-4-5-7-13(12)33-14(23)8-11(2)17-19(30)24(9-15(26)27)21(34-17)18-20(31)25(10-16(28)29)22(32)35-18/h4-8H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)

InChI Key

NLBVDNLIVPMPQV-UHFFFAOYSA-N

Smiles

CCN1C(Sc2ccccc12)=CC(C)=c1sc(=C2SC(=S)N(CC(O)=O)C2=O)n(CC(O)=O)c1=O

InChI

InChI=1S/C22H19N3O6S4/c1-3-23-12-6-4-5-7-13(12)33-14(23)8-11(2)17-19(30)24(9-15(26)27)21(34-17)18-20(31)25(10-16(28)29)22(32)35-18/h4-8H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)

Property Name	Value
Molecular Formula	C22H19N3O6S4
Molecular Weight	549.02
AlogP	1.69
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	120.15
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C22H19N3O6S4

Molecular Weight

549.02

AlogP

1.69

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

120.15

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	166596-68-5
NORMAN SUSDAT
PubChem	72359364
ChemSpider	57463542.0

Resources

Reference

CAS NUMBER

166596-68-5

NORMAN SUSDAT

PubChem

72359364

ChemSpider

57463542.0

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

(3'-CARBOXYMETHYL-5-(2-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-1-METHYL-ETHYLIDENE)-4,4'-DIOXO-2'-THIOXO-(2,5')BITHIAZOLIDINYLIDEN-3-YL)-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References