About (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
(2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (PubChem CID 170174558) has the molecular formula C32H19N3O2S
and a molecular weight of 509.59 g/mol. Its IUPAC name is (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.
Molecular Properties
| Compound Name | (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one |
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| PubChem CID | 170174558 |
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| Molecular Formula | C32H19N3O2S |
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| Molecular Weight | 509.59 g/mol |
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| Exact Mass | 509.12 |
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| IUPAC Name | (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one |
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| SMILES | O=C1/C(=C\c2nc3oc(-c4cc5ccccc5s4)nc3n2-c2ccccc2)Cc2cc3ccccc3cc21 |
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| InChI | InChI=1S/C32H19N3O2S/c36-29-23(15-22-14-19-8-4-5-9-20(19)16-25(22)29)18-28-33-32-30(35(28)24-11-2-1-3-12-24)34-31(37-32)27-17-21-10-6-7-13-26(21)38-27/h1-14,16-18H,15H2/b23-18- |
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| InChIKey | BICPTIDAHQDAKC-NKFKGCMQSA-N |
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| XLogP | 7.87 |
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| TPSA | 60.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 509.59 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The IUPAC name of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (CID 170174558) is (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.
What is the SMILES notation for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The canonical SMILES for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is O=C1/C(=C\c2nc3oc(-c4cc5ccccc5s4)nc3n2-c2ccccc2)Cc2cc3ccccc3cc21.
What is the InChIKey of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?
The InChIKey is BICPTIDAHQDAKC-NKFKGCMQSA-N. The full InChI is InChI=1S/C32H19N3O2S/c36-29-23(15-22-14-19-8-4-5-9-20(19)16-25(22)29)18-28-33-32-30(35(28)24-11-2-1-3-12-24)34-31(37-32)27-17-21-10-6-7-13-26(21)38-27/h1-14,16-18H,15H2/b23-18-.
What are the key properties of (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?
(2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one has a molecular weight of 509.59 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 170174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).