About 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one
2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one (PubChem CID 138374142) has the molecular formula C33H25N3O4S
and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one.
Molecular Properties
| Compound Name | 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one |
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| PubChem CID | 138374142 |
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| Molecular Formula | C33H25N3O4S |
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| Molecular Weight | 559.65 g/mol |
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| Exact Mass | 559.16 |
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| IUPAC Name | 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one |
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| SMILES | CC(=O)c1ccc(/N=C/C2C(=O)c3cc(-c4nc5ccccc5s4)ccc3OC2Nc2ccc(C(C)=O)cc2)cc1 |
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| InChI | InChI=1S/C33H25N3O4S/c1-19(37)21-7-12-24(13-8-21)34-18-27-31(39)26-17-23(33-36-28-5-3-4-6-30(28)41-33)11-16-29(26)40-32(27)35-25-14-9-22(10-15-25)20(2)38/h3-18,27,32,35H,1-2H3/b34-18+ |
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| InChIKey | JCFHJPQLXKJIIO-FABQOPTDSA-N |
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| XLogP | 7.40 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.65 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one (CID 138374142) is 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one is CC(=O)c1ccc(/N=C/C2C(=O)c3cc(-c4nc5ccccc5s4)ccc3OC2Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one?
The InChIKey is JCFHJPQLXKJIIO-FABQOPTDSA-N. The full InChI is InChI=1S/C33H25N3O4S/c1-19(37)21-7-12-24(13-8-21)34-18-27-31(39)26-17-23(33-36-28-5-3-4-6-30(28)41-33)11-16-29(26)40-32(27)35-25-14-9-22(10-15-25)20(2)38/h3-18,27,32,35H,1-2H3/b34-18+.
What are the key properties of 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one?
2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one has a molecular weight of 559.65 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-3-[(4-acetylphenyl)iminomethyl]-6-(1,3-benzothiazol-2-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 138374142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).