1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one

C7H4F3NOS — CID 130564747

IUPAC1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cscn1)C(F)(F)F
InChIInChI=1S/C7H4F3NOS/c1-4(7(8,9)10)6(12)5-2-13-3-11-5/h2-3H,1H2
InChIKeyXUDOPCSAZDCVOD-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.44
Rot. Bonds2

About 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130564747) has the molecular formula C7H4F3NOS and a molecular weight of 207.18 g/mol. Its IUPAC name is 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130564747
Molecular FormulaC7H4F3NOS
Molecular Weight207.18 g/mol
Exact Mass207.00
IUPAC Name1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1cscn1)C(F)(F)F
InChIInChI=1S/C7H4F3NOS/c1-4(7(8,9)10)6(12)5-2-13-3-11-5/h2-3H,1H2
InChIKeyXUDOPCSAZDCVOD-UHFFFAOYSA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130564747) is 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)c1cscn1)C(F)(F)F.
What is the InChIKey of 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is XUDOPCSAZDCVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NOS/c1-4(7(8,9)10)6(12)5-2-13-3-11-5/h2-3H,1H2.
What are the key properties of 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 207.18 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).