2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline

C12H10FN3OS2 — CID 115335456

IUPAC2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)Cc2cn3ccsc3n2)cc1F
InChIInChI=1S/C12H10FN3OS2/c13-10-5-9(1-2-11(10)14)19(17)7-8-6-16-3-4-18-12(16)15-8/h1-6H,7,14H2
InChIKeyOOVZVNPJGJDYKV-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.42
Rot. Bonds3

About 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline

2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline (PubChem CID 115335456) has the molecular formula C12H10FN3OS2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline
PubChem CID115335456
Molecular FormulaC12H10FN3OS2
Molecular Weight295.36 g/mol
Exact Mass295.02
IUPAC Name2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)Cc2cn3ccsc3n2)cc1F
InChIInChI=1S/C12H10FN3OS2/c13-10-5-9(1-2-11(10)14)19(17)7-8-6-16-3-4-18-12(16)15-8/h1-6H,7,14H2
InChIKeyOOVZVNPJGJDYKV-UHFFFAOYSA-N
XLogP2.42
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline?
The IUPAC name of 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline (CID 115335456) is 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline is Nc1ccc(S(=O)Cc2cn3ccsc3n2)cc1F.
What is the InChIKey of 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline?
The InChIKey is OOVZVNPJGJDYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS2/c13-10-5-9(1-2-11(10)14)19(17)7-8-6-16-3-4-18-12(16)15-8/h1-6H,7,14H2.
What are the key properties of 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline?
2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline has a molecular weight of 295.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline is sourced from PubChem (CID 115335456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).