1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone

C13H11F3N2OS — CID 164547390

IUPAC1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone
SMILESC=C(/C(=C\C)c1cn2ncc(C(C)=O)c2s1)C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17-18)8(3)19/h4-6H,2H2,1,3H3/b9-4+
InChIKeyAVKMBGUSWIZLER-RUDMXATFSA-N
MW300.31 g/mol
LogP4.12
Rot. Bonds3

About 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone

1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone (PubChem CID 164547390) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone
PubChem CID164547390
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone
SMILESC=C(/C(=C\C)c1cn2ncc(C(C)=O)c2s1)C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17-18)8(3)19/h4-6H,2H2,1,3H3/b9-4+
InChIKeyAVKMBGUSWIZLER-RUDMXATFSA-N
XLogP4.12
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone?
The IUPAC name of 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone (CID 164547390) is 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone.
What is the SMILES notation for 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone?
The canonical SMILES for 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone is C=C(/C(=C\C)c1cn2ncc(C(C)=O)c2s1)C(F)(F)F.
What is the InChIKey of 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone?
The InChIKey is AVKMBGUSWIZLER-RUDMXATFSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17-18)8(3)19/h4-6H,2H2,1,3H3/b9-4+.
What are the key properties of 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone?
1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone has a molecular weight of 300.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]pyrazolo[5,1-b][1,3]thiazol-7-yl]ethanone is sourced from PubChem (CID 164547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).