About (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
(5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one (PubChem CID 158343353) has the molecular formula C29H24N2O2S
and a molecular weight of 464.59 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one.
Molecular Properties
| Compound Name | (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one |
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| PubChem CID | 158343353 |
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| Molecular Formula | C29H24N2O2S |
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| Molecular Weight | 464.59 g/mol |
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| Exact Mass | 464.16 |
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| IUPAC Name | (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one |
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| SMILES | [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C/C=C2\Sc3ccc4ccccc4c3N2CCCC)OC1=O |
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| InChI | InChI=1S/C29H24N2O2S/c1-4-5-18-31-25(34-24-16-14-20-8-6-7-9-22(20)28(24)31)17-15-23-26(27(30-3)29(32)33-23)21-12-10-19(2)11-13-21/h6-17H,4-5,18H2,1-2H3/b23-15-,25-17- |
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| InChIKey | GRKRWZYKRJYXTO-JCXGYVCHSA-N |
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| XLogP | 7.47 |
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| TPSA | 33.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 464.59 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The IUPAC name of (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one (CID 158343353) is (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The canonical SMILES for (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C/C=C2\Sc3ccc4ccccc4c3N2CCCC)OC1=O.
What is the InChIKey of (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
The InChIKey is GRKRWZYKRJYXTO-JCXGYVCHSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-4-5-18-31-25(34-24-16-14-20-8-6-7-9-22(20)28(24)31)17-15-23-26(27(30-3)29(32)33-23)21-12-10-19(2)11-13-21/h6-17H,4-5,18H2,1-2H3/b23-15-,25-17-.
What are the key properties of (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one?
(5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one has a molecular weight of 464.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 158343353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).