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

C11H13F2NO2S — CID 69180997

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(C)nc1C)=C(F)F
InChIInChI=1S/C11H13F2NO2S/c1-6(10(12)13)4-5-16-11(15)9-7(2)14-8(3)17-9/h4-5H2,1-3H3
InChIKeyVHDLWTNGDWRAAZ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.48
Rot. Bonds4

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

(4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 69180997) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID69180997
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCC(CCOC(=O)c1sc(C)nc1C)=C(F)F
InChIInChI=1S/C11H13F2NO2S/c1-6(10(12)13)4-5-16-11(15)9-7(2)14-8(3)17-9/h4-5H2,1-3H3
InChIKeyVHDLWTNGDWRAAZ-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.48
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) 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 69180997) is (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate is CC(CCOC(=O)c1sc(C)nc1C)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is VHDLWTNGDWRAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-6(10(12)13)4-5-16-11(15)9-7(2)14-8(3)17-9/h4-5H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 261.29 g/mol, XLogP of 3.48, 4 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) 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69180997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).