EcoDrugPlus


Molecule Category	Free-form
UNII	FO573G4BGT
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	XBHOUXSGHYZCNH-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c2nc3ccccc3s2
InChI	InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

InChI Key

XBHOUXSGHYZCNH-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c2nc3ccccc3s2

InChI

InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

Property Name	Value
Molecular Formula	C13H9NS
Molecular Weight	211.28
AlogP	3.84
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.13
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H9NS

Molecular Weight

211.28

AlogP

3.84

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.13

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	883-93-2
ChEMBL	CHEMBL2272273
FDA SRS	FO573G4BGT
PubChem	13439
SureChEMBL	SCHEMBL94005
ZINC	ZINC00120000

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

2-PHENYLBENZO[D]THIAZOLE

Structure

Physicochemical Descriptors

Cross References