About 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate
3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 87597912) has the molecular formula C16H19N5O3S2
and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate.
Molecular Properties
| Compound Name | 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate |
|---|
| PubChem CID | 87597912 |
|---|
| Molecular Formula | C16H19N5O3S2 |
|---|
| Molecular Weight | 393.49 g/mol |
|---|
| Exact Mass | 393.09 |
|---|
| IUPAC Name | 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate |
|---|
| SMILES | Cn1/c(=N\N=C\c2n(CCCS(=O)(=O)[O-])cc[n+]2C)sc2ccccc21 |
|---|
| InChI | InChI=1S/C16H19N5O3S2/c1-19-9-10-21(8-5-11-26(22,23)24)15(19)12-17-18-16-20(2)13-6-3-4-7-14(13)25-16/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3 |
|---|
| InChIKey | YYTCFKYHBXKAIB-UHFFFAOYSA-N |
|---|
| XLogP | 0.74 |
|---|
| TPSA | 95.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 26 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 393.49 |
| LogP ≤ 5 | 0.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate 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 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate (CID 87597912) is 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate is Cn1/c(=N\N=C\c2n(CCCS(=O)(=O)[O-])cc[n+]2C)sc2ccccc21.
What is the InChIKey of 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate?
The InChIKey is YYTCFKYHBXKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-19-9-10-21(8-5-11-26(22,23)24)15(19)12-17-18-16-20(2)13-6-3-4-7-14(13)25-16/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3.
What are the key properties of 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate?
3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 393.49 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 87597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).