EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10694055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10694055


InChI Key	UYVFYQGIARQHJC-UHFFFAOYSA-N
Smiles	Nc1nc(cs1)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Sc1nc2ccccc2s1
InChI	InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)

InChI Key

UYVFYQGIARQHJC-UHFFFAOYSA-N

Smiles

Nc1nc(cs1)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Sc1nc2ccccc2s1

InChI

InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)

Property Name	Value
Molecular Formula	C31H22N4O2S3
Molecular Weight	578.09
AlogP	7.2
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	91.19
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H22N4O2S3

Molecular Weight

578.09

AlogP

7.2

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

91.19

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	143183-03-3
NORMAN SUSDAT
PubChem	53394905
ChemSpider	9906235.0

Resources

Reference

CAS NUMBER

143183-03-3

NORMAN SUSDAT

PubChem

53394905

ChemSpider

9906235.0

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

S-1,3-BENZOTHIAZOL-2-YL (2-AMINO-1,3-THIAZOL-4-YL)[(TRIPHENYLMETHOXY)IMINO]ETHANETHIOATE

Structure

Physicochemical Descriptors

Cross References