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

C15H21F2NO2S — CID 23020148

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(CCCCOC(=O)c1sc(C(C)C)nc1C)=C(F)F
InChIInChI=1S/C15H21F2NO2S/c1-9(2)14-18-11(4)12(21-14)15(19)20-8-6-5-7-10(3)13(16)17/h9H,5-8H2,1-4H3
InChIKeyKNJZQZCAAIVOAF-UHFFFAOYSA-N
MW317.40 g/mol
LogP5.07
Rot. Bonds7

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

(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 23020148) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID23020148
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(CCCCOC(=O)c1sc(C(C)C)nc1C)=C(F)F
InChIInChI=1S/C15H21F2NO2S/c1-9(2)14-18-11(4)12(21-14)15(19)20-8-6-5-7-10(3)13(16)17/h9H,5-8H2,1-4H3
InChIKeyKNJZQZCAAIVOAF-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.40
LogP ≤ 55.07
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) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate (CID 23020148) is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate is CC(CCCCOC(=O)c1sc(C(C)C)nc1C)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is KNJZQZCAAIVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-9(2)14-18-11(4)12(21-14)15(19)20-8-6-5-7-10(3)13(16)17/h9H,5-8H2,1-4H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 5.07, 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) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).