EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MUV3CE7C3Q
EPA CompTox	DTXSID30190983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MUV3CE7C3Q

EPA CompTox

DTXSID30190983


InChI Key	ZFYWCVZNRMSXBT-UHFFFAOYSA-N
Smiles	Cc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3

InChI Key

ZFYWCVZNRMSXBT-UHFFFAOYSA-N

Smiles

Cc1nc(c(s1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3

Property Name	Value
Molecular Formula	C16H13N1S1
Molecular Weight	251.08
AlogP	4.79
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H13N1S1

Molecular Weight

251.08

AlogP

4.79

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3755-83-7
NORMAN SUSDAT
FDA SRS	MUV3CE7C3Q
PubChem	77365
ChemSpider	69781.0

Resources

Reference

CAS NUMBER

3755-83-7

NORMAN SUSDAT

FDA SRS

MUV3CE7C3Q

PubChem

77365

ChemSpider

69781.0

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

2-METHYL-4,5-DIPHENYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References