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

C18H19F2NO2S — CID 23020188

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(CCCCOC(=O)c1sc(-c2ccccc2)nc1C)=C(F)F
InChIInChI=1S/C18H19F2NO2S/c1-12(16(19)20)8-6-7-11-23-18(22)15-13(2)21-17(24-15)14-9-4-3-5-10-14/h3-5,9-10H,6-8,11H2,1-2H3
InChIKeyXYECCLYSNICXMV-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.62
Rot. Bonds7

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

(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 23020188) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID23020188
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(CCCCOC(=O)c1sc(-c2ccccc2)nc1C)=C(F)F
InChIInChI=1S/C18H19F2NO2S/c1-12(16(19)20)8-6-7-11-23-18(22)15-13(2)21-17(24-15)14-9-4-3-5-10-14/h3-5,9-10H,6-8,11H2,1-2H3
InChIKeyXYECCLYSNICXMV-UHFFFAOYSA-N
XLogP5.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.62
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-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 23020188) is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is CC(CCCCOC(=O)c1sc(-c2ccccc2)nc1C)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is XYECCLYSNICXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c1-12(16(19)20)8-6-7-11-23-18(22)15-13(2)21-17(24-15)14-9-4-3-5-10-14/h3-5,9-10H,6-8,11H2,1-2H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 5.62, 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-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).