ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate

C13H11ClN2O3S — CID 168886969

IUPACethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)10-6-20-12(16-10)11(17)8-4-3-7(14)5-9(8)15/h3-6H,2,15H2,1H3
InChIKeyJCRPYQLRJLGILP-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.79
Rot. Bonds4

About ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate (PubChem CID 168886969) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
PubChem CID168886969
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Nameethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)10-6-20-12(16-10)11(17)8-4-3-7(14)5-9(8)15/h3-6H,2,15H2,1H3
InChIKeyJCRPYQLRJLGILP-UHFFFAOYSA-N
XLogP2.79
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate (CID 168886969) is ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(=O)c2ccc(Cl)cc2N)n1.
What is the InChIKey of ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JCRPYQLRJLGILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-2-19-13(18)10-6-20-12(16-10)11(17)8-4-3-7(14)5-9(8)15/h3-6H,2,15H2,1H3.
What are the key properties of ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168886969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).