About [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 22352925) has the molecular formula C27H22N2O6S3
and a molecular weight of 566.68 g/mol. Its IUPAC name is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
Molecular Properties
| Compound Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate |
|---|
| PubChem CID | 22352925 |
|---|
| Molecular Formula | C27H22N2O6S3 |
|---|
| Molecular Weight | 566.68 g/mol |
|---|
| Exact Mass | 566.06 |
|---|
| IUPAC Name | [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate |
|---|
| SMILES | Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)cc2C)cc1 |
|---|
| InChI | InChI=1S/C27H22N2O6S3/c1-18-8-10-21(11-9-18)37(30,31)34-25-13-12-22(16-20(25)3)38(32,33)35-29-27-15-14-26(36-27)24(17-28)23-7-5-4-6-19(23)2/h4-16H,1-3H3/b26-24-,29-27+ |
|---|
| InChIKey | BXTOGLJNDPPPCF-BOFVJWIKSA-N |
|---|
| XLogP | 5.64 |
|---|
| TPSA | 122.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate 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 [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 22352925) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)cc2C)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is BXTOGLJNDPPPCF-BOFVJWIKSA-N. The full InChI is InChI=1S/C27H22N2O6S3/c1-18-8-10-21(11-9-18)37(30,31)34-25-13-12-22(16-20(25)3)38(32,33)35-29-27-15-14-26(36-27)24(17-28)23-7-5-4-6-19(23)2/h4-16H,1-3H3/b26-24-,29-27+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 566.68 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 22352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).