5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole

C9H9F2NS — CID 145018659

IUPAC5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole
SMILESC/C=C(F)\C(F)=C/c1cnc(C)s1
InChIInChI=1S/C9H9F2NS/c1-3-8(10)9(11)4-7-5-12-6(2)13-7/h3-5H,1-2H3/b8-3+,9-4+
InChIKeyIMQPSVFVLCERHC-BQYBEJQRSA-N
MW201.24 g/mol
LogP3.64
Rot. Bonds2

About 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole

5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole (PubChem CID 145018659) has the molecular formula C9H9F2NS and a molecular weight of 201.24 g/mol. Its IUPAC name is 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole
PubChem CID145018659
Molecular FormulaC9H9F2NS
Molecular Weight201.24 g/mol
Exact Mass201.04
IUPAC Name5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole
SMILESC/C=C(F)\C(F)=C/c1cnc(C)s1
InChIInChI=1S/C9H9F2NS/c1-3-8(10)9(11)4-7-5-12-6(2)13-7/h3-5H,1-2H3/b8-3+,9-4+
InChIKeyIMQPSVFVLCERHC-BQYBEJQRSA-N
XLogP3.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole (CID 145018659) is 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole is C/C=C(F)\C(F)=C/c1cnc(C)s1.
What is the InChIKey of 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole?
The InChIKey is IMQPSVFVLCERHC-BQYBEJQRSA-N. The full InChI is InChI=1S/C9H9F2NS/c1-3-8(10)9(11)4-7-5-12-6(2)13-7/h3-5H,1-2H3/b8-3+,9-4+.
What are the key properties of 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole?
5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole has a molecular weight of 201.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-2,3-difluoropenta-1,3-dienyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 145018659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).