(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate

C12H19NO2S — CID 78842387

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
SMILESCCCCCC(=O)OCc1csc(CC)n1
InChIInChI=1S/C12H19NO2S/c1-3-5-6-7-12(14)15-8-10-9-16-11(4-2)13-10/h9H,3-8H2,1-2H3
InChIKeyDVENAVDSXNYKQF-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.33
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate

(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate (PubChem CID 78842387) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
PubChem CID78842387
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
SMILESCCCCCC(=O)OCc1csc(CC)n1
InChIInChI=1S/C12H19NO2S/c1-3-5-6-7-12(14)15-8-10-9-16-11(4-2)13-10/h9H,3-8H2,1-2H3
InChIKeyDVENAVDSXNYKQF-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
CID 78842414
(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 55541281
(4-methyl-1,3-thiazol-2-yl)methyl pentanoate
CID 70669978
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35601337
(2-propyl-1,3-thiazol-4-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55570294
(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate
CID 75441879
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482
[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]methyl hexadecanoate
CID 10810490
[2-(methylcarbamoyloxymethyl)-1,3-thiazol-4-yl]methyl N-methylcarbamate
CID 154352464
thiophen-2-ylmethyl dodecanoate
CID 139970081
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate (CID 78842387) is (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate is CCCCCC(=O)OCc1csc(CC)n1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate?
The InChIKey is DVENAVDSXNYKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-6-7-12(14)15-8-10-9-16-11(4-2)13-10/h9H,3-8H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate has a molecular weight of 241.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl hexanoate is sourced from PubChem (CID 78842387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).