2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

C12H19NO3S — CID 71987431

IUPAC2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCC(C)(C)COC(=O)c1csc(COC)n1
InChIInChI=1S/C12H19NO3S/c1-5-12(2,3)8-16-11(14)9-7-17-10(13-9)6-15-4/h7H,5-6,8H2,1-4H3
InChIKeyVGCLFDGRSYSFAY-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.88
Rot. Bonds6

About 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 71987431) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID71987431
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCC(C)(C)COC(=O)c1csc(COC)n1
InChIInChI=1S/C12H19NO3S/c1-5-12(2,3)8-16-11(14)9-7-17-10(13-9)6-15-4/h7H,5-6,8H2,1-4H3
InChIKeyVGCLFDGRSYSFAY-UHFFFAOYSA-N
XLogP2.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,6S)-6-methylcyclohex-3-en-1-yl]methyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 95086991
2,2-dimethylbutyl 6-methoxypyridazine-3-carboxylate
CID 71987426
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
CID 10594849
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 104562946
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703152
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (CID 71987431) is 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is CCC(C)(C)COC(=O)c1csc(COC)n1.
What is the InChIKey of 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is VGCLFDGRSYSFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-5-12(2,3)8-16-11(14)9-7-17-10(13-9)6-15-4/h7H,5-6,8H2,1-4H3.
What are the key properties of 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?
2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 257.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71987431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).