About N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide (PubChem CID 142592750) has the molecular formula C49H33N7S
and a molecular weight of 751.92 g/mol. Its IUPAC name is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide.
Molecular Properties
| Compound Name | N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide |
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| PubChem CID | 142592750 |
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| Molecular Formula | C49H33N7S |
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| Molecular Weight | 751.92 g/mol |
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| Exact Mass | 751.25 |
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| IUPAC Name | N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide |
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| SMILES | C=N/C(=N\C(=N/Cc1ccccc1)c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc3c2sc2ccccc23)cn1)c1ccccc1 |
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| InChI | InChI=1S/C49H33N7S/c1-50-47(33-18-7-3-8-19-33)55-49(52-30-32-16-5-2-6-17-32)39-29-28-34(31-51-39)44-46-45(37-23-12-14-27-42(37)57-46)54-48(53-44)38-24-15-26-41-43(38)36-22-11-13-25-40(36)56(41)35-20-9-4-10-21-35/h2-29,31H,1,30H2/b52-49-,55-47- |
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| InChIKey | ARSFYHSOJYZARA-UXLMXPAQSA-N |
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| XLogP | 11.76 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.92 |
| LogP ≤ 5 | 11.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide (CID 142592750) is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide is C=N/C(=N\C(=N/Cc1ccccc1)c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc3c2sc2ccccc23)cn1)c1ccccc1.
What is the InChIKey of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The InChIKey is ARSFYHSOJYZARA-UXLMXPAQSA-N. The full InChI is InChI=1S/C49H33N7S/c1-50-47(33-18-7-3-8-19-33)55-49(52-30-32-16-5-2-6-17-32)39-29-28-34(31-51-39)44-46-45(37-23-12-14-27-42(37)57-46)54-48(53-44)38-24-15-26-41-43(38)36-22-11-13-25-40(36)56(41)35-20-9-4-10-21-35/h2-29,31H,1,30H2/b52-49-,55-47-.
What are the key properties of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide has a molecular weight of 751.92 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 142592750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).