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Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

PubChem CID
594903
Structure
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate_small.png
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 7238-62-2
  • ethyl 2-chloro-4-methylthiazole-5-carboxylate
  • Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
  • MFCD02956798
  • DTXSID70344185
Molecular Weight
205.66 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28
Description
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate is an aromatic carboxylic acid and a member of thiazoles.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VUARUZUFHDNJSY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC(=O)C1=C(N=C(S1)Cl)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C7H8ClNO2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

7238-62-2

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
205.66 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
204.9964274 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
204.9964274 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
179
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
9356
Library
Main library
Total Peaks
70
m/z Top Peak
160
m/z 2nd Highest
177
m/z 3rd Highest
205
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
DC-0-25-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
    Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:194772
  2. EPA DSSTox
    Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
    https://comptox.epa.gov/dashboard/DTXSID70344185
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    5-Thiazolecarboxylic acid, 2-chloro-4-methyl-, ethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    5-Thiazolecarboxylic acid, 2-chloro-4-methyl-, ethyl ester
    https://spectrabase.com/spectrum/J3tnoSW4uXL
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wikidata
    2-Chloro-4-methylthiazole-5-carboxylic acid ethyl ester
    https://www.wikidata.org/wiki/Q72455320
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS