EcoDrugPlus


Molecule Category	Free-form
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

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	MARBDPRGPCDNDA-UHFFFAOYSA-N
Smiles	CCCc1nc2c(C)cc(cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC)c5ccccc5
InChI	InChI=1S/C31H31N3O5S/c1-4-8-27-32-28-19(2)15-22(21-9-6-5-7-10-21)18-24(28)34(27)13-14-39-25-12-11-20(16-23(25)30(36)38-3)17-26-29(35)33-31(37)40-26/h5-7,9-12,15-16,18,26H,4,8,13-14,17H2,1-3H3,(H,33,35,37)

InChI Key

MARBDPRGPCDNDA-UHFFFAOYSA-N

Smiles

CCCc1nc2c(C)cc(cc2n1CCOc3ccc(CC4SC(=O)NC4=O)cc3C(=O)OC)c5ccccc5

InChI

InChI=1S/C31H31N3O5S/c1-4-8-27-32-28-19(2)15-22(21-9-6-5-7-10-21)18-24(28)34(27)13-14-39-25-12-11-20(16-23(25)30(36)38-3)17-26-29(35)33-31(37)40-26/h5-7,9-12,15-16,18,26H,4,8,13-14,17H2,1-3H3,(H,33,35,37)

Property Name	Value
Molecular Formula	C31H31N3O5S
Molecular Weight	557.66
AlogP	6.68
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	124.82
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H31N3O5S

Molecular Weight

557.66

AlogP

6.68

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

124.82

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

40.0

Resources	Reference
ChEMBL	CHEMBL2260188
PubChem	10053470
SureChEMBL	SCHEMBL6448917

Resources

Reference

ChEMBL

CHEMBL2260188

PubChem

10053470

SureChEMBL

SCHEMBL6448917

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

METHYL 5-((2,4-DIOXOTHIAZOLIDIN-5-YL)METHYL)-2-(2-(4-METHYL-6-PHENYL-2-PROPYL-1H-BENZO[D]IMIDAZOL-1-YL)ETHOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References