ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate

C13H22N2O3S — CID 110830865

IUPACethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate
SMILESCCCCN(CC)Cc1sc(=O)[nH]c1C(=O)OCC
InChIInChI=1S/C13H22N2O3S/c1-4-7-8-15(5-2)9-10-11(12(16)18-6-3)14-13(17)19-10/h4-9H2,1-3H3,(H,14,17)
InChIKeyJJYPJBQADIOEHA-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.24
Rot. Bonds8

About ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate

ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate (PubChem CID 110830865) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate
PubChem CID110830865
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate
SMILESCCCCN(CC)Cc1sc(=O)[nH]c1C(=O)OCC
InChIInChI=1S/C13H22N2O3S/c1-4-7-8-15(5-2)9-10-11(12(16)18-6-3)14-13(17)19-10/h4-9H2,1-3H3,(H,14,17)
InChIKeyJJYPJBQADIOEHA-UHFFFAOYSA-N
XLogP2.24
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate (CID 110830865) is ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate is CCCCN(CC)Cc1sc(=O)[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate?
The InChIKey is JJYPJBQADIOEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-7-8-15(5-2)9-10-11(12(16)18-6-3)14-13(17)19-10/h4-9H2,1-3H3,(H,14,17).
What are the key properties of ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate?
ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[butyl(ethyl)amino]methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 110830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).