ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate

C12H9Cl2NO3S — CID 169410053

IUPACethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(c2ccc(Cl)cc2Cl)=NC1=O
InChIInChI=1S/C12H9Cl2NO3S/c1-2-18-12(17)9-10(16)15-11(19-9)7-4-3-6(13)5-8(7)14/h3-5,9H,2H2,1H3
InChIKeyICMTZFYNATUMAI-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.95
Rot. Bonds3

About ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate

ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate (PubChem CID 169410053) has the molecular formula C12H9Cl2NO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
PubChem CID169410053
Molecular FormulaC12H9Cl2NO3S
Molecular Weight318.18 g/mol
Exact Mass316.97
IUPAC Nameethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(c2ccc(Cl)cc2Cl)=NC1=O
InChIInChI=1S/C12H9Cl2NO3S/c1-2-18-12(17)9-10(16)15-11(19-9)7-4-3-6(13)5-8(7)14/h3-5,9H,2H2,1H3
InChIKeyICMTZFYNATUMAI-UHFFFAOYSA-N
XLogP2.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate (CID 169410053) is ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(c2ccc(Cl)cc2Cl)=NC1=O.
What is the InChIKey of ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate?
The InChIKey is ICMTZFYNATUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S/c1-2-18-12(17)9-10(16)15-11(19-9)7-4-3-6(13)5-8(7)14/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate?
ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate has a molecular weight of 318.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169410053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).