3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline

C22H21FN4O2S — CID 68506562

IUPAC3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline
SMILESCC(C)C(CNc1cccc(-c2c(-c3ccc(F)cc3)nc3sccn23)c1)[N+](=O)[O-]
InChIInChI=1S/C22H21FN4O2S/c1-14(2)19(27(28)29)13-24-18-5-3-4-16(12-18)21-20(15-6-8-17(23)9-7-15)25-22-26(21)10-11-30-22/h3-12,14,19,24H,13H2,1-2H3
InChIKeyXGFMGBOVLJAWJR-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.58
Rot. Bonds7

About 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline

3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline (PubChem CID 68506562) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline
PubChem CID68506562
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline
SMILESCC(C)C(CNc1cccc(-c2c(-c3ccc(F)cc3)nc3sccn23)c1)[N+](=O)[O-]
InChIInChI=1S/C22H21FN4O2S/c1-14(2)19(27(28)29)13-24-18-5-3-4-16(12-18)21-20(15-6-8-17(23)9-7-15)25-22-26(21)10-11-30-22/h3-12,14,19,24H,13H2,1-2H3
InChIKeyXGFMGBOVLJAWJR-UHFFFAOYSA-N
XLogP5.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline?
The IUPAC name of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline (CID 68506562) is 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline.
What is the SMILES notation for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline?
The canonical SMILES for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline is CC(C)C(CNc1cccc(-c2c(-c3ccc(F)cc3)nc3sccn23)c1)[N+](=O)[O-].
What is the InChIKey of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline?
The InChIKey is XGFMGBOVLJAWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14(2)19(27(28)29)13-24-18-5-3-4-16(12-18)21-20(15-6-8-17(23)9-7-15)25-22-26(21)10-11-30-22/h3-12,14,19,24H,13H2,1-2H3.
What are the key properties of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline?
3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline has a molecular weight of 424.50 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(3-methyl-2-nitrobutyl)aniline is sourced from PubChem (CID 68506562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).