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

C12H19NO2S — CID 78842414

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
SMILESCCc1nc(COC(=O)CC(C)(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-5-10-13-9(8-16-10)7-15-11(14)6-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyWDKSMFVJLXPSIN-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.18
Rot. Bonds4

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

(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate (PubChem CID 78842414) 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 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
PubChem CID78842414
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
SMILESCCc1nc(COC(=O)CC(C)(C)C)cs1
InChIInChI=1S/C12H19NO2S/c1-5-10-13-9(8-16-10)7-15-11(14)6-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyWDKSMFVJLXPSIN-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl hexanoate
CID 78842387
(2-ethyl-1,3-thiazol-4-yl)methyl 3-phenylmethoxypropanoate
CID 60541301
(2-ethyl-1,3-thiazol-4-yl)methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 55541281
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55531610
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3,5-dimethylbenzoic acid
CID 61484277
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
[2-(methylcarbamoyloxymethyl)-1,3-thiazol-4-yl]methyl N-methylcarbamate
CID 154352464
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
4-[(4-tert-butylphenoxy)methyl]-2-ethyl-1,3-thiazole
CID 64766048
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 134039416
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-2,2-dimethylpropanamide;hydrochloride
CID 115592141

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate (CID 78842414) is (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate is CCc1nc(COC(=O)CC(C)(C)C)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate?
The InChIKey is WDKSMFVJLXPSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-10-13-9(8-16-10)7-15-11(14)6-12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate has a molecular weight of 241.36 g/mol, XLogP of 3.18, 4 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 3,3-dimethylbutanoate is sourced from PubChem (CID 78842414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).