4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole

C13H14F3NS — CID 155216927

IUPAC4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole
SMILESC=C(/C=C\C(=C/C)c1nc(C)c(C)s1)C(F)(F)F
InChIInChI=1S/C13H14F3NS/c1-5-11(7-6-8(2)13(14,15)16)12-17-9(3)10(4)18-12/h5-7H,2H2,1,3-4H3/b7-6-,11-5+
InChIKeyLONJBTHNLIGLDN-TUKAJDRUSA-N
MW273.32 g/mol
LogP4.84
Rot. Bonds3

About 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole

4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole (PubChem CID 155216927) has the molecular formula C13H14F3NS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole
PubChem CID155216927
Molecular FormulaC13H14F3NS
Molecular Weight273.32 g/mol
Exact Mass273.08
IUPAC Name4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole
SMILESC=C(/C=C\C(=C/C)c1nc(C)c(C)s1)C(F)(F)F
InChIInChI=1S/C13H14F3NS/c1-5-11(7-6-8(2)13(14,15)16)12-17-9(3)10(4)18-12/h5-7H,2H2,1,3-4H3/b7-6-,11-5+
InChIKeyLONJBTHNLIGLDN-TUKAJDRUSA-N
XLogP4.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 54.84
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,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole (CID 155216927) is 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole is C=C(/C=C\C(=C/C)c1nc(C)c(C)s1)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole?
The InChIKey is LONJBTHNLIGLDN-TUKAJDRUSA-N. The full InChI is InChI=1S/C13H14F3NS/c1-5-11(7-6-8(2)13(14,15)16)12-17-9(3)10(4)18-12/h5-7H,2H2,1,3-4H3/b7-6-,11-5+.
What are the key properties of 4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole?
4,5-dimethyl-2-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole has a molecular weight of 273.32 g/mol, XLogP of 4.84, 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,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-thiazole is sourced from PubChem (CID 155216927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).