ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate

C9H11NO3S — CID 13485353

IUPACethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(C(C)=O)s1
InChIInChI=1S/C9H11NO3S/c1-4-13-9(12)8-10-5(2)7(14-8)6(3)11/h4H2,1-3H3
InChIKeyBHIPQSKRMASYBP-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.83
Rot. Bonds3

About ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate

ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate (PubChem CID 13485353) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate
PubChem CID13485353
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(C(C)=O)s1
InChIInChI=1S/C9H11NO3S/c1-4-13-9(12)8-10-5(2)7(14-8)6(3)11/h4H2,1-3H3
InChIKeyBHIPQSKRMASYBP-UHFFFAOYSA-N
XLogP1.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate (CID 13485353) is ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C)c(C(C)=O)s1.
What is the InChIKey of ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate?
The InChIKey is BHIPQSKRMASYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-4-13-9(12)8-10-5(2)7(14-8)6(3)11/h4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate?
ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 13485353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).