About 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride
2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride (PubChem CID 135693607) has the molecular formula C23H21ClN4O5S
and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride.
Molecular Properties
| Compound Name | 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride |
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| PubChem CID | 135693607 |
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| Molecular Formula | C23H21ClN4O5S |
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| Molecular Weight | 500.96 g/mol |
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| Exact Mass | 500.09 |
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| IUPAC Name | 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride |
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| SMILES | COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc([N+](=O)[O-])cc(OC)c2O)s1.[Cl-] |
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| InChI | InChI=1S/C23H20N4O5S.ClH/c1-14-9-10-19(31-2)18(11-14)24-23-25-26(15-7-5-4-6-8-15)22(33-23)17-12-16(27(29)30)13-20(32-3)21(17)28;/h4-13H,1-3H3,(H,24,25);1H |
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| InChIKey | VZKOZXKAXXWKAZ-UHFFFAOYSA-N |
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| XLogP | 1.77 |
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| TPSA | 110.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 500.96 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride?
The IUPAC name of 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride (CID 135693607) is 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride.
What is the SMILES notation for 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride?
The canonical SMILES for 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc([N+](=O)[O-])cc(OC)c2O)s1.[Cl-].
What is the InChIKey of 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride?
The InChIKey is VZKOZXKAXXWKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S.ClH/c1-14-9-10-19(31-2)18(11-14)24-23-25-26(15-7-5-4-6-8-15)22(33-23)17-12-16(27(29)30)13-20(32-3)21(17)28;/h4-13H,1-3H3,(H,24,25);1H.
What are the key properties of 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride?
2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride has a molecular weight of 500.96 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]-4-nitrophenol chloride is sourced from PubChem (CID 135693607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).