About N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 162396036) has the molecular formula C28H24N6O4S
and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
Molecular Properties
| Compound Name | N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide |
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| PubChem CID | 162396036 |
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| Molecular Formula | C28H24N6O4S |
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| Molecular Weight | 540.61 g/mol |
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| Exact Mass | 540.16 |
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| IUPAC Name | N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide |
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| SMILES | CC(=O)Nc1cccc(Oc2c(/C=N/NC(=O)Cn3c(=O)sc4ccccc43)c(C)nn2-c2ccccc2)c1 |
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| InChI | InChI=1S/C28H24N6O4S/c1-18-23(16-29-31-26(36)17-33-24-13-6-7-14-25(24)39-28(33)37)27(34(32-18)21-10-4-3-5-11-21)38-22-12-8-9-20(15-22)30-19(2)35/h3-16H,17H2,1-2H3,(H,30,35)(H,31,36)/b29-16+ |
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| InChIKey | VIXFELMIYJBISK-MUFRIFMGSA-N |
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| XLogP | 4.46 |
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| TPSA | 119.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.61 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 162396036) is N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is CC(=O)Nc1cccc(Oc2c(/C=N/NC(=O)Cn3c(=O)sc4ccccc43)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is VIXFELMIYJBISK-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-18-23(16-29-31-26(36)17-33-24-13-6-7-14-25(24)39-28(33)37)27(34(32-18)21-10-4-3-5-11-21)38-22-12-8-9-20(15-22)30-19(2)35/h3-16H,17H2,1-2H3,(H,30,35)(H,31,36)/b29-16+.
What are the key properties of N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 540.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-acetamidophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 162396036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).