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Methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate

PubChem CID
2763411
Structure
Methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate_small.png
Methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
  • 886361-40-6
  • MFCD06200925
  • Methyl 2-amino-5-(2-chlorophenyl)thiazole-4-carboxylate
  • DTXSID601206944
Molecular Weight
268.72 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C11H9ClN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

PYOYAFBTVXWGRD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC(=O)C1=C(SC(=N1)N)C2=CC=CC=C2Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H9ClN2O2S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 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
268.72 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
268.0073264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
268.0073264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
93.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
293
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Methyl 2-amino-5-(2-chlorophenyl)-4-thiazolecarboxylate
    https://commonchemistry.cas.org/detail?cas_rn=886361-40-6
  2. EPA DSSTox
    Methyl 2-amino-5-(2-chlorophenyl)-4-thiazolecarboxylate
    https://comptox.epa.gov/dashboard/DTXSID601206944
  3. PubChem
CONTENTS