(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate

C9H7F3N2O3S — CID 138689739

IUPAC(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1nc(C2CNC2)cs1
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)8(16)17-7(15)6-14-5(3-18-6)4-1-13-2-4/h3-4,13H,1-2H2
InChIKeyGHVRNDUYEIQZKJ-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.08
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate

(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate (PubChem CID 138689739) has the molecular formula C9H7F3N2O3S and a molecular weight of 280.23 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate
PubChem CID138689739
Molecular FormulaC9H7F3N2O3S
Molecular Weight280.23 g/mol
Exact Mass280.01
IUPAC Name(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1nc(C2CNC2)cs1
InChIInChI=1S/C9H7F3N2O3S/c10-9(11,12)8(16)17-7(15)6-14-5(3-18-6)4-1-13-2-4/h3-4,13H,1-2H2
InChIKeyGHVRNDUYEIQZKJ-UHFFFAOYSA-N
XLogP1.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate (CID 138689739) is (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate is O=C(OC(=O)C(F)(F)F)c1nc(C2CNC2)cs1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is GHVRNDUYEIQZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3S/c10-9(11,12)8(16)17-7(15)6-14-5(3-18-6)4-1-13-2-4/h3-4,13H,1-2H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate?
(2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(azetidin-3-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 138689739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).