EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K8I1SS6BHT
EPA CompTox	DTXSID4068321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K8I1SS6BHT

EPA CompTox

DTXSID4068321


InChI Key	RPTCCZCUFYQVQQ-UHFFFAOYSA-N
Smiles	Cn1/c(=C/2SC(=S)N(CC(=O)O)C2=O)/sc2c1cccc2
InChI	InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+

InChI Key

RPTCCZCUFYQVQQ-UHFFFAOYSA-N

Smiles

Cn1/c(=C/2SC(=S)N(CC(=O)O)C2=O)/sc2c1cccc2

InChI

InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+

Property Name	Value
Molecular Formula	C13H10N2O3S3
Molecular Weight	337.99
AlogP	2.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	60.85
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H10N2O3S3

Molecular Weight

337.99

AlogP

2.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

60.85

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41504-19-2
NORMAN SUSDAT
FDA SRS	K8I1SS6BHT
PubChem	170527
ChemSpider	149091.0

Resources

Reference

CAS NUMBER

41504-19-2

NORMAN SUSDAT

FDA SRS

K8I1SS6BHT

PubChem

170527

ChemSpider

149091.0

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

3-THIAZOLIDINEACETIC ACID, 5-(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-4-OXO-2-THIOXO-

Structure

Physicochemical Descriptors

Cross References