ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C13H13NO2S — CID 2763627

IUPACethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H13NO2S/c1-3-16-13(15)11-8-17-12(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYJADELKTGPHXGE-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.30
Rot. Bonds3

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

ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 2763627) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID2763627
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nameethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H13NO2S/c1-3-16-13(15)11-8-17-12(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYJADELKTGPHXGE-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 2763627) is ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YJADELKTGPHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-16-13(15)11-8-17-12(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2763627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).