About 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride
2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride (PubChem CID 53255474) has the molecular formula C26H20ClN3OS
and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride.
Molecular Properties
| Compound Name | 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride |
|---|
| PubChem CID | 53255474 |
|---|
| Molecular Formula | C26H20ClN3OS |
|---|
| Molecular Weight | 457.99 g/mol |
|---|
| Exact Mass | 457.10 |
|---|
| IUPAC Name | 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride |
|---|
| SMILES | CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.[Cl-] |
|---|
| InChI | InChI=1S/C26H20N3OS.ClH/c1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)31-25)26-27-20-8-4-6-10-23(20)30-26;/h3-16H,1-2H3;1H/q+1;/p-1 |
|---|
| InChIKey | HYOZJXJVYIVKNQ-UHFFFAOYSA-M |
|---|
| XLogP | 3.02 |
|---|
| TPSA | 33.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 457.99 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride 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-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The IUPAC name of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride (CID 53255474) is 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride.
What is the SMILES notation for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The canonical SMILES for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.[Cl-].
What is the InChIKey of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The InChIKey is HYOZJXJVYIVKNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20N3OS.ClH/c1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)31-25)26-27-20-8-4-6-10-23(20)30-26;/h3-16H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride has a molecular weight of 457.99 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride is sourced from PubChem (CID 53255474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).