4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole

C13H16F3NS — CID 155216926

IUPAC4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole
SMILESCC/C(=C\C=C(/C)c1nc(C)c(C)s1)C(F)(F)F
InChIInChI=1S/C13H16F3NS/c1-5-11(13(14,15)16)7-6-8(2)12-17-9(3)10(4)18-12/h6-7H,5H2,1-4H3/b8-6+,11-7+
InChIKeyOHGQKYUFMPYFMD-JMFBPXTISA-N
MW275.34 g/mol
LogP5.06
Rot. Bonds3

About 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole

4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole (PubChem CID 155216926) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole
PubChem CID155216926
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole
SMILESCC/C(=C\C=C(/C)c1nc(C)c(C)s1)C(F)(F)F
InChIInChI=1S/C13H16F3NS/c1-5-11(13(14,15)16)7-6-8(2)12-17-9(3)10(4)18-12/h6-7H,5H2,1-4H3/b8-6+,11-7+
InChIKeyOHGQKYUFMPYFMD-JMFBPXTISA-N
XLogP5.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.34
LogP ≤ 55.06
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 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole (CID 155216926) is 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole is CC/C(=C\C=C(/C)c1nc(C)c(C)s1)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole?
The InChIKey is OHGQKYUFMPYFMD-JMFBPXTISA-N. The full InChI is InChI=1S/C13H16F3NS/c1-5-11(13(14,15)16)7-6-8(2)12-17-9(3)10(4)18-12/h6-7H,5H2,1-4H3/b8-6+,11-7+.
What are the key properties of 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole?
4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole has a molecular weight of 275.34 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 155216926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).