5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine

C9H9F3N4O2S — CID 79040115

IUPAC5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCC(F)(F)F)nc2sccn12
InChIInChI=1S/C9H9F3N4O2S/c10-9(11,12)2-1-3-13-6-7(16(17)18)15-4-5-19-8(15)14-6/h4-5,13H,1-3H2
InChIKeyLUYSMIUVUXCEAH-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.06
Rot. Bonds5

About 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine

5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 79040115) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound Name5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID79040115
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCC(F)(F)F)nc2sccn12
InChIInChI=1S/C9H9F3N4O2S/c10-9(11,12)2-1-3-13-6-7(16(17)18)15-4-5-19-8(15)14-6/h4-5,13H,1-3H2
InChIKeyLUYSMIUVUXCEAH-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine (CID 79040115) is 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCCCC(F)(F)F)nc2sccn12.
What is the InChIKey of 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is LUYSMIUVUXCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c10-9(11,12)2-1-3-13-6-7(16(17)18)15-4-5-19-8(15)14-6/h4-5,13H,1-3H2.
What are the key properties of 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine?
5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 294.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 79040115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).