EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID301104852

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID301104852


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RCZJVHXVCSKDKB-OYKKKHCWSA-N
Smiles	O=C(OC1=CSC(N)=N1)/C(C(OC(C)(C)CC3(S)SC2=CC=CC=C2N3)=O)=NOC(C)C
InChI	InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

InChI Key

RCZJVHXVCSKDKB-OYKKKHCWSA-N

Smiles

O=C(OC1=CSC(N)=N1)/C(C(OC(C)(C)CC3(S)SC2=CC=CC=C2N3)=O)=NOC(C)C

InChI

InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

Property Name	Value
Molecular Formula	C20H22N4O4S3
Molecular Weight	478.08
AlogP	4.33
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	117.49
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H22N4O4S3

Molecular Weight

478.08

AlogP

4.33

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

117.49

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	89604-92-2
NORMAN SUSDAT
PubChem	13577862
ChemSpider	18761468.0

Resources

Reference

CAS NUMBER

89604-92-2

NORMAN SUSDAT

PubChem

13577862

ChemSpider

18761468.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,1-DIMETHYLETHYL 2-[[(Z)-[1-(2-AMINO-4-THIAZOLYL)-2-(2-BENZOTHIAZOLYLTHIO)-2-OXOETHYLIDENE]AMINO]OXY]-2-METHYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References