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

C17H25F2NO2S — CID 23020256

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate
SMILESCCCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C17H25F2NO2S/c1-4-5-6-10-14-20-13(3)15(23-14)17(21)22-11-8-7-9-12(2)16(18)19/h4-11H2,1-3H3
InChIKeyMYDCAGOPSFVJEZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.68
Rot. Bonds10

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

(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate (PubChem CID 23020256) has the molecular formula C17H25F2NO2S and a molecular weight of 345.46 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate
PubChem CID23020256
Molecular FormulaC17H25F2NO2S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate
SMILESCCCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1
InChIInChI=1S/C17H25F2NO2S/c1-4-5-6-10-14-20-13(3)15(23-14)17(21)22-11-8-7-9-12(2)16(18)19/h4-11H2,1-3H3
InChIKeyMYDCAGOPSFVJEZ-UHFFFAOYSA-N
XLogP5.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.68
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-pentyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate (CID 23020256) is (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate is CCCCCc1nc(C)c(C(=O)OCCCCC(C)=C(F)F)s1.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate?
The InChIKey is MYDCAGOPSFVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2S/c1-4-5-6-10-14-20-13(3)15(23-14)17(21)22-11-8-7-9-12(2)16(18)19/h4-11H2,1-3H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-pentyl-1,3-thiazole-5-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 5.68, 10 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-pentyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23020256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).