2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone

C19H14F5NOS — CID 142097070

IUPAC2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESC=C/C(F)=C(C(\F)=C/C)/c1csc(CC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C19H14F5NOS/c1-3-13(20)18(14(21)4-2)15-10-27-17(25-15)9-16(26)11-7-5-6-8-12(11)19(22,23)24/h3-8,10H,1,9H2,2H3/b14-4+,18-13-
InChIKeyTZXDJRCTICLMHP-ZUQQQOOMSA-N
MW399.38 g/mol
LogP6.33
Rot. Bonds6

About 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone

2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 142097070) has the molecular formula C19H14F5NOS and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID142097070
Molecular FormulaC19H14F5NOS
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESC=C/C(F)=C(C(\F)=C/C)/c1csc(CC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C19H14F5NOS/c1-3-13(20)18(14(21)4-2)15-10-27-17(25-15)9-16(26)11-7-5-6-8-12(11)19(22,23)24/h3-8,10H,1,9H2,2H3/b14-4+,18-13-
InChIKeyTZXDJRCTICLMHP-ZUQQQOOMSA-N
XLogP6.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone (CID 142097070) is 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone is C=C/C(F)=C(C(\F)=C/C)/c1csc(CC(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is TZXDJRCTICLMHP-ZUQQQOOMSA-N. The full InChI is InChI=1S/C19H14F5NOS/c1-3-13(20)18(14(21)4-2)15-10-27-17(25-15)9-16(26)11-7-5-6-8-12(11)19(22,23)24/h3-8,10H,1,9H2,2H3/b14-4+,18-13-.
What are the key properties of 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone?
2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 399.38 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 142097070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).