About 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568476) has the molecular formula C26H18N4O4S3
and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 156568476 |
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| Molecular Formula | C26H18N4O4S3 |
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| Molecular Weight | 546.66 g/mol |
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| Exact Mass | 546.05 |
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| IUPAC Name | 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
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| SMILES | O=NSSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1 |
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| InChI | InChI=1S/C26H18N4O4S3/c31-25(32)23-16-35-26(27-23)30-15-19(13-17-9-11-22(12-10-17)36-37-29-33)24(28-30)18-5-4-8-21(14-18)34-20-6-2-1-3-7-20/h1-12,14-16H,13H2,(H,31,32) |
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| InChIKey | SZSSNSIRESYVDM-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 106.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.66 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568476) is 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=NSSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SZSSNSIRESYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S3/c31-25(32)23-16-35-26(27-23)30-15-19(13-17-9-11-22(12-10-17)36-37-29-33)24(28-30)18-5-4-8-21(14-18)34-20-6-2-1-3-7-20/h1-12,14-16H,13H2,(H,31,32).
What are the key properties of 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 546.66 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).