About 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile
2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile (PubChem CID 4641722) has the molecular formula C26H22N4O3S
and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile |
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| PubChem CID | 4641722 |
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| Molecular Formula | C26H22N4O3S |
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| Molecular Weight | 470.55 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile |
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| SMILES | N#CC(=CC1=C(N2CCOCC2)C(=Cc2cccc([N+](=O)[O-])c2)CC1)c1nc2ccccc2s1 |
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| InChI | InChI=1S/C26H22N4O3S/c27-17-21(26-28-23-6-1-2-7-24(23)34-26)16-20-9-8-19(25(20)29-10-12-33-13-11-29)14-18-4-3-5-22(15-18)30(31)32/h1-7,14-16H,8-13H2 |
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| InChIKey | ZABSYIPSRRDTNB-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 92.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 470.55 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile (CID 4641722) is 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile is N#CC(=CC1=C(N2CCOCC2)C(=Cc2cccc([N+](=O)[O-])c2)CC1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile?
The InChIKey is ZABSYIPSRRDTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c27-17-21(26-28-23-6-1-2-7-24(23)34-26)16-20-9-8-19(25(20)29-10-12-33-13-11-29)14-18-4-3-5-22(15-18)30(31)32/h1-7,14-16H,8-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile has a molecular weight of 470.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile is sourced from PubChem (CID 4641722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).