ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate

C11H17NO3S — CID 69475996

IUPACethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)nc1CO
InChIInChI=1S/C11H17NO3S/c1-5-15-9(14)8-7(6-13)12-10(16-8)11(2,3)4/h13H,5-6H2,1-4H3
InChIKeyQXJXFSBRBINSDJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.11
Rot. Bonds3

About ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate

ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 69475996) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID69475996
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)nc1CO
InChIInChI=1S/C11H17NO3S/c1-5-15-9(14)8-7(6-13)12-10(16-8)11(2,3)4/h13H,5-6H2,1-4H3
InChIKeyQXJXFSBRBINSDJ-UHFFFAOYSA-N
XLogP2.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate (CID 69475996) is ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)(C)C)nc1CO.
What is the InChIKey of ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is QXJXFSBRBINSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-5-15-9(14)8-7(6-13)12-10(16-8)11(2,3)4/h13H,5-6H2,1-4H3.
What are the key properties of ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69475996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).