About (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione (PubChem CID 166682805) has the molecular formula C32H17NO2S3
and a molecular weight of 543.69 g/mol. Its IUPAC name is (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione.
Molecular Properties
| Compound Name | (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione |
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| PubChem CID | 166682805 |
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| Molecular Formula | C32H17NO2S3 |
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| Molecular Weight | 543.69 g/mol |
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| Exact Mass | 543.04 |
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| IUPAC Name | (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione |
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| SMILES | O=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(=O)c2cc3c(cc21)sc1ccccc13 |
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| InChI | InChI=1S/C32H17NO2S3/c34-31-21-16-20-19-7-1-4-10-26(19)37-29(20)17-22(21)32(35)23(31)15-18-13-14-30(36-18)33-24-8-2-5-11-27(24)38-28-12-6-3-9-25(28)33/h1-17H/b23-15+ |
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| InChIKey | WZLNVCQHPKPIAQ-HZHRSRAPSA-N |
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| XLogP | 9.51 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.69 |
| LogP ≤ 5 | 9.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The IUPAC name of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione (CID 166682805) is (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione.
What is the SMILES notation for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The canonical SMILES for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione is O=C1/C(=C/c2ccc(N3c4ccccc4Sc4ccccc43)s2)C(=O)c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
The InChIKey is WZLNVCQHPKPIAQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C32H17NO2S3/c34-31-21-16-20-19-7-1-4-10-26(19)37-29(20)17-22(21)32(35)23(31)15-18-13-14-30(36-18)33-24-8-2-5-11-27(24)38-28-12-6-3-9-25(28)33/h1-17H/b23-15+.
What are the key properties of (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione?
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione has a molecular weight of 543.69 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione is sourced from PubChem (CID 166682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).