About 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (PubChem CID 10145806) has the molecular formula C28H31FN2O9S2
and a molecular weight of 622.69 g/mol. Its IUPAC name is 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.
Molecular Properties
| Compound Name | 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate |
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| PubChem CID | 10145806 |
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| Molecular Formula | C28H31FN2O9S2 |
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| Molecular Weight | 622.69 g/mol |
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| Exact Mass | 622.15 |
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| IUPAC Name | 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate |
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| SMILES | CC(=O)OC/C(=C(\C(=O)OCCCN1C(=O)OCC1C(C)(C)SN=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C28H31FN2O9S2/c1-18(32)39-16-23(19-8-12-22(13-9-19)42(4,36)37)25(20-6-10-21(29)11-7-20)26(33)38-15-5-14-31-24(17-40-27(31)34)28(2,3)41-30-35/h6-13,24H,5,14-17H2,1-4H3/b25-23+ |
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| InChIKey | UNVRETIPFMLHMJ-WJTDDFOZSA-N |
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| XLogP | 4.65 |
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| TPSA | 145.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.69 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The IUPAC name of 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (CID 10145806) is 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.
What is the SMILES notation for 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The canonical SMILES for 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is CC(=O)OC/C(=C(\C(=O)OCCCN1C(=O)OCC1C(C)(C)SN=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The InChIKey is UNVRETIPFMLHMJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H31FN2O9S2/c1-18(32)39-16-23(19-8-12-22(13-9-19)42(4,36)37)25(20-6-10-21(29)11-7-20)26(33)38-15-5-14-31-24(17-40-27(31)34)28(2,3)41-30-35/h6-13,24H,5,14-17H2,1-4H3/b25-23+.
What are the key properties of 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate has a molecular weight of 622.69 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is sourced from PubChem (CID 10145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).