ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate

C13H18F3NO3S — CID 103146547

IUPACethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C13H18F3NO3S/c1-4-20-11(18)12(2,3)9-7-21-10(17-9)5-6-19-8-13(14,15)16/h7H,4-6,8H2,1-3H3
InChIKeyVKBKBBFHYYAXAC-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.11
Rot. Bonds7

About ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate

ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 103146547) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate
PubChem CID103146547
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C13H18F3NO3S/c1-4-20-11(18)12(2,3)9-7-21-10(17-9)5-6-19-8-13(14,15)16/h7H,4-6,8H2,1-3H3
InChIKeyVKBKBBFHYYAXAC-UHFFFAOYSA-N
XLogP3.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Tert-butyl-1,3-thiazol-4-yl)acetic acid
CID 43142314
Ethyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
CID 43535917
Ethyl (2-methyl-1,3-thiazol-4-yl)acetate
CID 854815
Sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
CID 47002611
Methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
CID 47002683
Ethyl 2-(2-iodo-1,3-thiazol-4-yl)acetate
CID 137935708
Sodium 2-[2-(oxolan-3-yl)-1,3-thiazol-4-yl]acetate
CID 137964733
ethyl 2-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 99604548
Ethyl 2-methyl-2-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazol-4-yl]propanoate
CID 99604604
ethyl 2-[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 124570400
ethyl (2E)-2-(2-fluoroethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 21138974
ethyl (2Z)-2-(2-fluoroethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 59077442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate (CID 103146547) is ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)(C)c1csc(CCOCC(F)(F)F)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is VKBKBBFHYYAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-4-20-11(18)12(2,3)9-7-21-10(17-9)5-6-19-8-13(14,15)16/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate?
ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 325.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).