About (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one
(2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one (PubChem CID 135504253) has the molecular formula C28H19N3O2S
and a molecular weight of 461.55 g/mol. Its IUPAC name is (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one.
Molecular Properties
| Compound Name | (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one |
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| PubChem CID | 135504253 |
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| Molecular Formula | C28H19N3O2S |
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| Molecular Weight | 461.55 g/mol |
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| Exact Mass | 461.12 |
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| IUPAC Name | (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one |
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| SMILES | Cn1/c(=N\N=C2/C=C(c3c(O)ccc4ccccc34)c3ccccc3C2=O)sc2ccccc21 |
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| InChI | InChI=1S/C28H19N3O2S/c1-31-23-12-6-7-13-25(23)34-28(31)30-29-22-16-21(19-10-4-5-11-20(19)27(22)33)26-18-9-3-2-8-17(18)14-15-24(26)32/h2-16,32H,1H3/b29-22+,30-28+ |
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| InChIKey | USYBXCBHSZWRRV-AISAQNATSA-N |
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| XLogP | 5.68 |
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| TPSA | 66.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.55 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'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 (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one?
The IUPAC name of (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one (CID 135504253) is (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one.
What is the SMILES notation for (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one?
The canonical SMILES for (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one is Cn1/c(=N\N=C2/C=C(c3c(O)ccc4ccccc34)c3ccccc3C2=O)sc2ccccc21.
What is the InChIKey of (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one?
The InChIKey is USYBXCBHSZWRRV-AISAQNATSA-N. The full InChI is InChI=1S/C28H19N3O2S/c1-31-23-12-6-7-13-25(23)34-28(31)30-29-22-16-21(19-10-4-5-11-20(19)27(22)33)26-18-9-3-2-8-17(18)14-15-24(26)32/h2-16,32H,1H3/b29-22+,30-28+.
What are the key properties of (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one?
(2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one has a molecular weight of 461.55 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2-hydroxynaphthalen-1-yl)-2-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]naphthalen-1-one is sourced from PubChem (CID 135504253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).