(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate

C12H15F2NO2S — CID 69178944

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(C)c(C(=O)OCCC(C)=C(F)F)s1
InChIInChI=1S/C12H15F2NO2S/c1-4-9-15-8(3)10(18-9)12(16)17-6-5-7(2)11(13)14/h4-6H2,1-3H3
InChIKeyAOQGHGUIQLDIMB-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.73
Rot. Bonds5

About (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 69178944) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID69178944
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(C)c(C(=O)OCCC(C)=C(F)F)s1
InChIInChI=1S/C12H15F2NO2S/c1-4-9-15-8(3)10(18-9)12(16)17-6-5-7(2)11(13)14/h4-6H2,1-3H3
InChIKeyAOQGHGUIQLDIMB-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate (CID 69178944) is (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate is CCc1nc(C)c(C(=O)OCCC(C)=C(F)F)s1.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AOQGHGUIQLDIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-4-9-15-8(3)10(18-9)12(16)17-6-5-7(2)11(13)14/h4-6H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69178944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).