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

C9H9F3N4O2S — CID 104854461

IUPAC5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine
SMILESCC(CC(F)(F)F)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O2S/c1-5(4-9(10,11)12)13-6-7(16(17)18)15-2-3-19-8(15)14-6/h2-3,5,13H,4H2,1H3
InChIKeyWIQLVYDHPKSXAF-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.06
Rot. Bonds4

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

5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 104854461) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound Name5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID104854461
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine
SMILESCC(CC(F)(F)F)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N4O2S/c1-5(4-9(10,11)12)13-6-7(16(17)18)15-2-3-19-8(15)14-6/h2-3,5,13H,4H2,1H3
InChIKeyWIQLVYDHPKSXAF-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]-5-nitrothiazol-2-amine
CID 129841553
5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 36250464
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 38773017
5-nitro-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 43471138
5-nitro-N-(3,3,3-trifluoropropyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 55175332
6-(propylamino)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 62149762
5-nitro-N-(4,4,4-trifluorobutyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 79040115
N-(2,2-difluoroethyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 79099277
N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 86819420
N-[2-(2,2-difluoroethoxy)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103081320
1,1-Difluoro-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propan-2-ol
CID 103731272
2,2-Difluoro-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propan-1-ol
CID 104858423

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine (CID 104854461) is 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine is CC(CC(F)(F)F)Nc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is WIQLVYDHPKSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c1-5(4-9(10,11)12)13-6-7(16(17)18)15-2-3-19-8(15)14-6/h2-3,5,13H,4H2,1H3.
What are the key properties of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine?
5-nitro-N-(4,4,4-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 294.26 g/mol, XLogP of 3.06, 4 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-trifluorobutan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 104854461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).