About (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
(Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 123239916) has the molecular formula C30H20FN5S
and a molecular weight of 501.59 g/mol. Its IUPAC name is (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile |
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| PubChem CID | 123239916 |
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| Molecular Formula | C30H20FN5S |
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| Molecular Weight | 501.59 g/mol |
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| Exact Mass | 501.14 |
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| IUPAC Name | (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile |
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| SMILES | [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(F)c2)c2nsnc12 |
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| InChI | InChI=1S/C30H20FN5S/c1-19-4-10-24(11-5-19)36(25-12-6-20(2)7-13-25)28-15-9-21(17-27(28)31)26-14-8-22(16-23(18-32)33-3)29-30(26)35-37-34-29/h4-17H,1-2H3/b23-16- |
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| InChIKey | BHVOWHCOPWZBBU-KQWNVCNZSA-N |
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| XLogP | 8.37 |
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| TPSA | 57.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.59 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (CID 123239916) is (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(F)c2)c2nsnc12.
What is the InChIKey of (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is BHVOWHCOPWZBBU-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H20FN5S/c1-19-4-10-24(11-5-19)36(25-12-6-20(2)7-13-25)28-15-9-21(17-27(28)31)26-14-8-22(16-23(18-32)33-3)29-30(26)35-37-34-29/h4-17H,1-2H3/b23-16-.
What are the key properties of (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 501.59 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123239916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).