EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SGD701Q27S
EPA CompTox	DTXSID701009179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SGD701Q27S

EPA CompTox

DTXSID701009179


InChI Key	IENYPDXEIIYLQZ-UHFFFAOYSA-N
Smiles	N#CC=1C2=CC=C(OC)C=C2OC(=O)C1C3=NC=4C=CC(OC)=CC4S3
InChI	InChI=1/C19H12N2O4S/c1-23-10-3-5-12-13(9-20)17(19(22)25-15(12)7-10)18-21-14-6-4-11(24-2)8-16(14)26-18/h3-8H,1-2H3

InChI Key

IENYPDXEIIYLQZ-UHFFFAOYSA-N

Smiles

N#CC=1C2=CC=C(OC)C=C2OC(=O)C1C3=NC=4C=CC(OC)=CC4S3

InChI

InChI=1/C19H12N2O4S/c1-23-10-3-5-12-13(9-20)17(19(22)25-15(12)7-10)18-21-14-6-4-11(24-2)8-16(14)26-18/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C19H12N2O4S
Molecular Weight	364.05
AlogP	3.96
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	85.35
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H12N2O4S

Molecular Weight

364.05

AlogP

3.96

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

85.35

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	90146-03-5
NORMAN SUSDAT
FDA SRS	SGD701Q27S
PubChem	16205672

Resources

Reference

CAS NUMBER

90146-03-5

NORMAN SUSDAT

FDA SRS

SGD701Q27S

PubChem

16205672

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

7-METHOXY-3-(6-METHOXYBENZOTHIAZOL-2-YL)-2-OXO-2H-1-BENZOPYRAN-4-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References