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

C12H15F2NO4S — CID 107376534

IUPACethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCOCC(F)F)sc1C(C)=O
InChIInChI=1S/C12H15F2NO4S/c1-3-19-12(17)10-11(7(2)16)20-9(15-10)4-5-18-6-8(13)14/h8H,3-6H2,1-2H3
InChIKeyMOKZCSSKIHYGQA-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.35
Rot. Bonds8

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

ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 107376534) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
PubChem CID107376534
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Nameethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCOCC(F)F)sc1C(C)=O
InChIInChI=1S/C12H15F2NO4S/c1-3-19-12(17)10-11(7(2)16)20-9(15-10)4-5-18-6-8(13)14/h8H,3-6H2,1-2H3
InChIKeyMOKZCSSKIHYGQA-UHFFFAOYSA-N
XLogP2.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.35
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 ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate (CID 107376534) is ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CCOCC(F)F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MOKZCSSKIHYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-3-19-12(17)10-11(7(2)16)20-9(15-10)4-5-18-6-8(13)14/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).