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

C9H11NO3S — CID 50998908

IUPACethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1C(C)=O
InChIInChI=1S/C9H11NO3S/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7/h4H2,1-3H3
InChIKeyZKQVERUSRNPGSB-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.83
Rot. Bonds3

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

ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 50998908) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID50998908
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1C(C)=O
InChIInChI=1S/C9H11NO3S/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7/h4H2,1-3H3
InChIKeyZKQVERUSRNPGSB-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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Related Compounds

Diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
CID 2769386
Ethyl 5-acetyl-4-methylthiazole-2-carboxylate
CID 13485353
Ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 2745357
Ethyl 2-Chloro-4-Ethyl-5-Thiazolecarboxylate
CID 13282757
5-Acetyl-2-methyl-1,3-thiazole-4-carboxylic acid
CID 58356418
Ethyl 4-(1-fluoroethyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 85797290
Ethyl 2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole-4-carboxylate
CID 156249472
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
Methyl 5-(2-methoxy-2-oxoethyl)-2-methylthiazole-4-carboxylate
CID 67511506
Diethyl 4-methyl-1,3-thiazole-2,5-dicarboxylate
CID 134908109
Ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 134918331
Methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 135000172

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate (CID 50998908) is ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZKQVERUSRNPGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-4-13-9(12)7-8(5(2)11)14-6(3)10-7/h4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-methyl-1,3-thiazole-4-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-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 50998908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).