EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6RN4N3305M
EPA CompTox	DTXSID6057744

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6RN4N3305M

EPA CompTox

DTXSID6057744


InChI Key	LHBHZALHFIQJGJ-CABCVRRESA-N
Smiles	COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
InChI	InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1

InChI Key

LHBHZALHFIQJGJ-CABCVRRESA-N

Smiles

COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O

InChI

InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1

Property Name	Value
Molecular Formula	C16H15N1O3S1
Molecular Weight	301.08
AlogP	3.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15N1O3S1

Molecular Weight

301.08

AlogP

3.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	42399-49-5
NORMAN SUSDAT
FDA SRS	6RN4N3305M
PubChem	2733673
ChemSpider	2015449.0

Resources

Reference

CAS NUMBER

42399-49-5

NORMAN SUSDAT

FDA SRS

6RN4N3305M

PubChem

2733673

ChemSpider

2015449.0

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...

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Last update: Monday, 3 November 2025

(2S,3S)-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE

Structure

Physicochemical Descriptors

Cross References