About benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate)
benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) (PubChem CID 139091276) has the molecular formula C52H44N6O4S4
and a molecular weight of 945.23 g/mol. Its IUPAC name is benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate).
Molecular Properties
| Compound Name | benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) |
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| PubChem CID | 139091276 |
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| Molecular Formula | C52H44N6O4S4 |
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| Molecular Weight | 945.23 g/mol |
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| Exact Mass | 944.23 |
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| IUPAC Name | benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) |
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| SMILES | CN(Cc1ccccc1)c1sc(-c2ccccc2)c([S-])[n+]1-c1ccc([N+](=O)[O-])cc1.CN(Cc1ccccc1)c1sc(-c2ccccc2)c([S-])[n+]1-c1ccc([N+](=O)[O-])cc1.c1ccccc1 |
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| InChI | InChI=1S/2C23H19N3O2S2.C6H6/c2*1-24(16-17-8-4-2-5-9-17)23-25(19-12-14-20(15-13-19)26(27)28)22(29)21(30-23)18-10-6-3-7-11-18;1-2-4-6-5-3-1/h2*2-15H,16H2,1H3;1-6H |
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| InChIKey | BNOYVKYKNTUONF-UHFFFAOYSA-N |
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| XLogP | 11.97 |
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| TPSA | 100.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 945.23 |
| LogP ≤ 5 | 11.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate)?
The IUPAC name of benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) (CID 139091276) is benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate).
What is the SMILES notation for benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate)?
The canonical SMILES for benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) is CN(Cc1ccccc1)c1sc(-c2ccccc2)c([S-])[n+]1-c1ccc([N+](=O)[O-])cc1.CN(Cc1ccccc1)c1sc(-c2ccccc2)c([S-])[n+]1-c1ccc([N+](=O)[O-])cc1.c1ccccc1.
What is the InChIKey of benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate)?
The InChIKey is BNOYVKYKNTUONF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N3O2S2.C6H6/c2*1-24(16-17-8-4-2-5-9-17)23-25(19-12-14-20(15-13-19)26(27)28)22(29)21(30-23)18-10-6-3-7-11-18;1-2-4-6-5-3-1/h2*2-15H,16H2,1H3;1-6H.
What are the key properties of benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate)?
benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) has a molecular weight of 945.23 g/mol, XLogP of 11.97, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2-[benzyl(methyl)amino]-3-(4-nitrophenyl)-5-phenyl-1,3-thiazol-3-ium-4-thiolate) is sourced from PubChem (CID 139091276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).