2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C12H17F2NO3S — CID 103146579

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CCOCC(F)F)sc1C(=O)O
InChIInChI=1S/C12H17F2NO3S/c1-7(2)5-8-11(12(16)17)19-10(15-8)3-4-18-6-9(13)14/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyQXHVDAYQIHCSTD-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.86
Rot. Bonds8

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103146579) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103146579
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CCOCC(F)F)sc1C(=O)O
InChIInChI=1S/C12H17F2NO3S/c1-7(2)5-8-11(12(16)17)19-10(15-8)3-4-18-6-9(13)14/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyQXHVDAYQIHCSTD-UHFFFAOYSA-N
XLogP2.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 103146579) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(CCOCC(F)F)sc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QXHVDAYQIHCSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-7(2)5-8-11(12(16)17)19-10(15-8)3-4-18-6-9(13)14/h7,9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).