(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate

C14H19F2NO2S — CID 23020208

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C14H19F2NO2S/c1-4-11-17-10(3)12(20-11)14(18)19-8-6-5-7-9(2)13(15)16/h4-8H2,1-3H3
InChIKeyWFDABKBBQFKUGG-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.51
Rot. Bonds7

About (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23020208) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23020208
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C14H19F2NO2S/c1-4-11-17-10(3)12(20-11)14(18)19-8-6-5-7-9(2)13(15)16/h4-8H2,1-3H3
InChIKeyWFDABKBBQFKUGG-UHFFFAOYSA-N
XLogP4.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate (CID 23020208) is (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate is CCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WFDABKBBQFKUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-4-11-17-10(3)12(20-11)14(18)19-8-6-5-7-9(2)13(15)16/h4-8H2,1-3H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).