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

C9H11NO4S — CID 67025539

IUPACethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(C)=O)cs1
InChIInChI=1S/C9H11NO4S/c1-3-13-9(12)8-10-7(5-15-8)4-14-6(2)11/h5H,3-4H2,1-2H3
InChIKeyQDKJAECLHVQFHL-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.38
Rot. Bonds4

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

ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate (PubChem CID 67025539) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate
PubChem CID67025539
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Nameethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(C)=O)cs1
InChIInChI=1S/C9H11NO4S/c1-3-13-9(12)8-10-7(5-15-8)4-14-6(2)11/h5H,3-4H2,1-2H3
InChIKeyQDKJAECLHVQFHL-UHFFFAOYSA-N
XLogP1.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate (CID 67025539) is ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(COC(C)=O)cs1.
What is the InChIKey of ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is QDKJAECLHVQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-3-13-9(12)8-10-7(5-15-8)4-14-6(2)11/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(acetyloxymethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 67025539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).