methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

C10H12F3NO2S — CID 106784044

IUPACmethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCOC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C10H12F3NO2S/c1-5(2)7(8(15)16-3)6-4-14-9(17-6)10(11,12)13/h4-5,7H,1-3H3
InChIKeyVKLWUAIANKABPU-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.07
Rot. Bonds3

About methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (PubChem CID 106784044) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
PubChem CID106784044
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Namemethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCOC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C10H12F3NO2S/c1-5(2)7(8(15)16-3)6-4-14-9(17-6)10(11,12)13/h4-5,7H,1-3H3
InChIKeyVKLWUAIANKABPU-UHFFFAOYSA-N
XLogP3.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate 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

methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
CID 165405059
Methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171775
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 169171841
Ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
CID 172594699
Methyl [2-(trifluoromethyl)-1,3-thiazol-5-YL]acetate
CID 72214631
2-[2-(Fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771016
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 84777178
2-[2-(Difluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84779362
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 84785231
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84787783
3-[2-(Difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84787786
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
CID 84797309

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (CID 106784044) is methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is COC(=O)C(c1cnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The InChIKey is VKLWUAIANKABPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-5(2)7(8(15)16-3)6-4-14-9(17-6)10(11,12)13/h4-5,7H,1-3H3.
What are the key properties of methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate has a molecular weight of 267.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 106784044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).