About N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline (PubChem CID 72546292) has the molecular formula C36H29N5S
and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline.
Molecular Properties
| Compound Name | N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline |
|---|
| PubChem CID | 72546292 |
|---|
| Molecular Formula | C36H29N5S |
|---|
| Molecular Weight | 563.73 g/mol |
|---|
| Exact Mass | 563.21 |
|---|
| IUPAC Name | N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline |
|---|
| SMILES | Nc1ccccc1-c1ccc(Cn2cncc2CNc2ccc(-c3nc4ccccc4s3)c(-c3ccccc3)c2)cc1 |
|---|
| InChI | InChI=1S/C36H29N5S/c37-33-11-5-4-10-30(33)27-16-14-25(15-17-27)23-41-24-38-21-29(41)22-39-28-18-19-31(32(20-28)26-8-2-1-3-9-26)36-40-34-12-6-7-13-35(34)42-36/h1-21,24,39H,22-23,37H2 |
|---|
| InChIKey | RZVQOLGEQGALBB-UHFFFAOYSA-N |
|---|
| XLogP | 8.74 |
|---|
| TPSA | 68.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 563.73 |
| LogP ≤ 5 | 8.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline 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 N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?
The IUPAC name of N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline (CID 72546292) is N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline.
What is the SMILES notation for N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?
The canonical SMILES for N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline is Nc1ccccc1-c1ccc(Cn2cncc2CNc2ccc(-c3nc4ccccc4s3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?
The InChIKey is RZVQOLGEQGALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5S/c37-33-11-5-4-10-30(33)27-16-14-25(15-17-27)23-41-24-38-21-29(41)22-39-28-18-19-31(32(20-28)26-8-2-1-3-9-26)36-40-34-12-6-7-13-35(34)42-36/h1-21,24,39H,22-23,37H2.
What are the key properties of N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline?
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline has a molecular weight of 563.73 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline is sourced from PubChem (CID 72546292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).