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

C16H23F2NO2S — CID 23020257

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C16H23F2NO2S/c1-4-5-9-13-19-12(3)14(22-13)16(20)21-10-7-6-8-11(2)15(17)18/h4-10H2,1-3H3
InChIKeyOWQCYMLMJGJVNK-UHFFFAOYSA-N
MW331.43 g/mol
LogP5.29
Rot. Bonds9

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

(6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23020257) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23020257
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C16H23F2NO2S/c1-4-5-9-13-19-12(3)14(22-13)16(20)21-10-7-6-8-11(2)15(17)18/h4-10H2,1-3H3
InChIKeyOWQCYMLMJGJVNK-UHFFFAOYSA-N
XLogP5.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
LogP ≤ 55.29
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-butyl-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate (CID 23020257) is (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate is CCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OWQCYMLMJGJVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-4-5-9-13-19-12(3)14(22-13)16(20)21-10-7-6-8-11(2)15(17)18/h4-10H2,1-3H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 2-butyl-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 5.29, 9 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-butyl-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).