methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate

C11H11F4NO4S — CID 106696544

IUPACmethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(COCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C11H11F4NO4S/c1-5(17)8-7(9(18)19-2)16-6(21-8)3-20-4-11(14,15)10(12)13/h10H,3-4H2,1-2H3
InChIKeyYGUJVBIBSQNTDW-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.55
Rot. Bonds7

About methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696544) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID106696544
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Namemethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(COCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C11H11F4NO4S/c1-5(17)8-7(9(18)19-2)16-6(21-8)3-20-4-11(14,15)10(12)13/h10H,3-4H2,1-2H3
InChIKeyYGUJVBIBSQNTDW-UHFFFAOYSA-N
XLogP2.55
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-acetyl-4-methylthiazole-2-carboxylate
CID 13485353
Ethyl 5-[3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 2745357
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
Ethyl 4-(1-fluoroethyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 85797290
Diethyl 2-(trifluoromethyl)-1,3-thiazole-4,5-dicarboxylate
CID 125504471
Ethyl 2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole-4-carboxylate
CID 156249472
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
Methyl 2-[acetyloxy(cyclopropyl)methyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 135000172
4-Ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473425
5-Acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
CID 106696252
5-Acetyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 106696324
5-Acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696336

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate (CID 106696544) is methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(COCC(F)(F)C(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YGUJVBIBSQNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S/c1-5(17)8-7(9(18)19-2)16-6(21-8)3-20-4-11(14,15)10(12)13/h10H,3-4H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 329.27 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).