About methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (PubChem CID 10604270) has the molecular formula C26H25N5O6S
and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate |
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| PubChem CID | 10604270 |
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| Molecular Formula | C26H25N5O6S |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.15 |
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| IUPAC Name | methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate |
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| SMILES | [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3)C2)c1 |
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| InChI | InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-22(31-37-26)18-5-2-6-19(12-18)24(27)28)25(33)30-20-10-8-16(9-11-20)17-4-3-7-21(13-17)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35) |
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| InChIKey | DVZTUQJDBGWRKP-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 187.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.58 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (CID 10604270) is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4cccc(S(N)(=O)=O)c4)cc3)C2)c1.
What is the InChIKey of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is DVZTUQJDBGWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-22(31-37-26)18-5-2-6-19(12-18)24(27)28)25(33)30-20-10-8-16(9-11-20)17-4-3-7-21(13-17)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35).
What are the key properties of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 535.58 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 10604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).