EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2065418

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2065418


InChI Key	MTTSAJTTXKHHJZ-UHFFFAOYSA-N
Smiles	CCn1/c(=C/C=C/2N(CC(=O)O)C(=S)N(C2=O)c2ccccc2)/oc2c1cccc2
InChI	InChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12-,19-13-

InChI Key

MTTSAJTTXKHHJZ-UHFFFAOYSA-N

Smiles

CCn1/c(=C/C=C/2N(CC(=O)O)C(=S)N(C2=O)c2ccccc2)/oc2c1cccc2

InChI

InChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12-,19-13-

Property Name	Value
Molecular Formula	C22H19N3O4S1
Molecular Weight	421.11
AlogP	3.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	73.32
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H19N3O4S1

Molecular Weight

421.11

AlogP

3.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

73.32

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	13350-41-9
NORMAN SUSDAT
PubChem	109915
ChemSpider	4942340.0

Resources

Reference

CAS NUMBER

13350-41-9

NORMAN SUSDAT

PubChem

109915

ChemSpider

4942340.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-IMIDAZOLIDINEACETIC ACID, 5-[(3-ETHYL-2(3H)-BENZOXAZOLYLIDENE)ETHYLIDENE]-4-OXO-3-PHENYL-2-THIOXO-

Structure

Physicochemical Descriptors

Cross References