EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X5T4NT3UU6
EPA CompTox	DTXSID4069719

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X5T4NT3UU6

EPA CompTox

DTXSID4069719


InChI Key	GSCHNMOIVICJQS-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)nc(SC(=O)OCc2ccccc2)s1
InChI	InChI=1S/C14H13NO3S2/c1-9-12(10(2)16)19-13(15-9)20-14(17)18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

InChI Key

GSCHNMOIVICJQS-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)nc(SC(=O)OCc2ccccc2)s1

InChI

InChI=1S/C14H13NO3S2/c1-9-12(10(2)16)19-13(15-9)20-14(17)18-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

Property Name	Value
Molecular Formula	C14H13N1O3S2
Molecular Weight	307.03
AlogP	4.08
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	56.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H13N1O3S2

Molecular Weight

307.03

AlogP

4.08

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

56.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63148-79-8
NORMAN SUSDAT
FDA SRS	X5T4NT3UU6
PubChem	113070
ChemSpider	101341.0

Resources

Reference

CAS NUMBER

63148-79-8

NORMAN SUSDAT

FDA SRS

X5T4NT3UU6

PubChem

113070

ChemSpider

101341.0

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, 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

CARBONOTHIOIC ACID, S-(5-ACETYL-4-METHYL-2-THIAZOLYL) O-(PHENYLMETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References