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(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate

PubChem CID
3604296
Structure
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate_small.png
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate_3D_Structure.png
Molecular Formula
Synonyms
  • 1164549-66-9
  • (Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
  • ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
  • ethyl 2-[(2Z)-2-{[2-(acetylsulfanyl)acetyl]imino}-6-fluoro-2,3-dihydro-1,3-benzothiazol-3-yl]acetate
  • MLS000529863
Molecular Weight
370.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-09
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H15FN2O4S2/c1-3-22-14(21)7-18-11-5-4-10(16)6-12(11)24-15(18)17-13(20)8-23-9(2)19/h4-6H,3,7-8H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NDKMUDTYOJSADG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOC(=O)CN1C2=C(C=C(C=C2)F)SC1=NC(=O)CSC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C15H15FN2O4S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

1164549-66-9

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
370.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
370.04572747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
370.04572747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
127Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
544
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    Ethyl (2Z)-2-[[2-(acetylthio)acetyl]imino]-6-fluoro-3(2H)-benzothiazoleacetate
    https://comptox.epa.gov/dashboard/DTXSID901138550
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS