methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate

C11H13F2NO4S — CID 106696570

IUPACmethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCOCC(F)F)sc1C(C)=O
InChIInChI=1S/C11H13F2NO4S/c1-6(15)10-9(11(16)17-2)14-8(19-10)3-4-18-5-7(12)13/h7H,3-5H2,1-2H3
InChIKeyDARGFLPMLRTWTG-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.96
Rot. Bonds7

About methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 106696570) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
PubChem CID106696570
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Namemethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCOCC(F)F)sc1C(C)=O
InChIInChI=1S/C11H13F2NO4S/c1-6(15)10-9(11(16)17-2)14-8(19-10)3-4-18-5-7(12)13/h7H,3-5H2,1-2H3
InChIKeyDARGFLPMLRTWTG-UHFFFAOYSA-N
XLogP1.96
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(2,2-difluorocyclopropyl)-4-(2-methylpropanoyl)-1,3-thiazole-5-carboxylate
CID 163219382
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
CID 177178134
Ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 134918331
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (CID 106696570) is methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CCOCC(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DARGFLPMLRTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-6(15)10-9(11(16)17-2)14-8(19-10)3-4-18-5-7(12)13/h7H,3-5H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.96, 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-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).