N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C14H13FN4O2S — CID 133295914

IUPACN-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCc2cccc(F)c2)nc2sccn12
InChIInChI=1S/C14H13FN4O2S/c15-11-5-1-3-10(9-11)4-2-6-16-12-13(19(20)21)18-7-8-22-14(18)17-12/h1,3,5,7-9,16H,2,4,6H2
InChIKeyJGKXMAKNUJOSAE-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.49
Rot. Bonds6

About N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 133295914) has the molecular formula C14H13FN4O2S and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID133295914
Molecular FormulaC14H13FN4O2S
Molecular Weight320.35 g/mol
Exact Mass320.07
IUPAC NameN-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCc2cccc(F)c2)nc2sccn12
InChIInChI=1S/C14H13FN4O2S/c15-11-5-1-3-10(9-11)4-2-6-16-12-13(19(20)21)18-7-8-22-14(18)17-12/h1,3,5,7-9,16H,2,4,6H2
InChIKeyJGKXMAKNUJOSAE-UHFFFAOYSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.49
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 N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 133295914) is N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCCCc2cccc(F)c2)nc2sccn12.
What is the InChIKey of N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is JGKXMAKNUJOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2S/c15-11-5-1-3-10(9-11)4-2-6-16-12-13(19(20)21)18-7-8-22-14(18)17-12/h1,3,5,7-9,16H,2,4,6H2.
What are the key properties of N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 320.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)propyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 133295914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).