(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate

C13H13NO2S — CID 86812798

IUPAC(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate
SMILESCCc1ccccc1OC(=O)c1csc(C)n1
InChIInChI=1S/C13H13NO2S/c1-3-10-6-4-5-7-12(10)16-13(15)11-8-17-9(2)14-11/h4-8H,3H2,1-2H3
InChIKeyFZGWDFKBFWKADU-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.23
Rot. Bonds3

About (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate

(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 86812798) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate
PubChem CID86812798
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate
SMILESCCc1ccccc1OC(=O)c1csc(C)n1
InChIInChI=1S/C13H13NO2S/c1-3-10-6-4-5-7-12(10)16-13(15)11-8-17-9(2)14-11/h4-8H,3H2,1-2H3
InChIKeyFZGWDFKBFWKADU-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate (CID 86812798) is (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate is CCc1ccccc1OC(=O)c1csc(C)n1.
What is the InChIKey of (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is FZGWDFKBFWKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-10-6-4-5-7-12(10)16-13(15)11-8-17-9(2)14-11/h4-8H,3H2,1-2H3.
What are the key properties of (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate?
(2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86812798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).