3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H10F3N5O3S — CID 133311193

IUPAC3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2nc3sccn3c2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C11H10F3N5O3S/c12-11(13,14)5-17-2-1-6(9(17)20)15-7-8(19(21)22)18-3-4-23-10(18)16-7/h3-4,6,15H,1-2,5H2
InChIKeyQYSIAYFZOINSMA-UHFFFAOYSA-N
MW349.29 g/mol
LogP1.88
Rot. Bonds4

About 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 133311193) has the molecular formula C11H10F3N5O3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID133311193
Molecular FormulaC11H10F3N5O3S
Molecular Weight349.29 g/mol
Exact Mass349.05
IUPAC Name3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2nc3sccn3c2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C11H10F3N5O3S/c12-11(13,14)5-17-2-1-6(9(17)20)15-7-8(19(21)22)18-3-4-23-10(18)16-7/h3-4,6,15H,1-2,5H2
InChIKeyQYSIAYFZOINSMA-UHFFFAOYSA-N
XLogP1.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 133311193) is 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(Nc2nc3sccn3c2[N+](=O)[O-])CCN1CC(F)(F)F.
What is the InChIKey of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is QYSIAYFZOINSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3S/c12-11(13,14)5-17-2-1-6(9(17)20)15-7-8(19(21)22)18-3-4-23-10(18)16-7/h3-4,6,15H,1-2,5H2.
What are the key properties of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 349.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 133311193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).