2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline

C31H19FN2OS — CID 138712315

IUPAC2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1ccccc1-c1nc2c(-c3cccc4c3oc3ccccc34)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C31H19FN2OS/c32-20-14-12-18(13-15-20)19-16-25(23-9-5-8-22-21-6-2-4-11-27(21)35-30(22)23)29-28(17-19)36-31(34-29)24-7-1-3-10-26(24)33/h1-17H,33H2
InChIKeyCKFWXZMEQJEGMK-UHFFFAOYSA-N
MW486.57 g/mol
LogP8.92
Rot. Bonds3

About 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline

2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline (PubChem CID 138712315) has the molecular formula C31H19FN2OS and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline
PubChem CID138712315
Molecular FormulaC31H19FN2OS
Molecular Weight486.57 g/mol
Exact Mass486.12
IUPAC Name2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline
SMILESNc1ccccc1-c1nc2c(-c3cccc4c3oc3ccccc34)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C31H19FN2OS/c32-20-14-12-18(13-15-20)19-16-25(23-9-5-8-22-21-6-2-4-11-27(21)35-30(22)23)29-28(17-19)36-31(34-29)24-7-1-3-10-26(24)33/h1-17H,33H2
InChIKeyCKFWXZMEQJEGMK-UHFFFAOYSA-N
XLogP8.92
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline (CID 138712315) is 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline is Nc1ccccc1-c1nc2c(-c3cccc4c3oc3ccccc34)cc(-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline?
The InChIKey is CKFWXZMEQJEGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN2OS/c32-20-14-12-18(13-15-20)19-16-25(23-9-5-8-22-21-6-2-4-11-27(21)35-30(22)23)29-28(17-19)36-31(34-29)24-7-1-3-10-26(24)33/h1-17H,33H2.
What are the key properties of 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline?
2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline has a molecular weight of 486.57 g/mol, XLogP of 8.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 138712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).