4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

C9H8F3N5OS — CID 168658527

IUPAC4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)6-4-19-8(15-6)17-3-5(1-7(17)18)2-14-16-13/h4-5H,1-3H2
InChIKeyQUCDURINFWIMKK-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.83
Rot. Bonds3

About 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 168658527) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID168658527
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)6-4-19-8(15-6)17-3-5(1-7(17)18)2-14-16-13/h4-5H,1-3H2
InChIKeyQUCDURINFWIMKK-UHFFFAOYSA-N
XLogP2.83
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 168658527) is 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is QUCDURINFWIMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c10-9(11,12)6-4-19-8(15-6)17-3-5(1-7(17)18)2-14-16-13/h4-5H,1-3H2.
What are the key properties of 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 291.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168658527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).