About 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid
2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid (PubChem CID 162137447) has the molecular formula C28H24ClN3O6S
and a molecular weight of 566.04 g/mol. Its IUPAC name is 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid.
Molecular Properties
| Compound Name | 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid |
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| PubChem CID | 162137447 |
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| Molecular Formula | C28H24ClN3O6S |
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| Molecular Weight | 566.04 g/mol |
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| Exact Mass | 565.11 |
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| IUPAC Name | 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid |
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| SMILES | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Cc1nc(-c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cs1 |
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| InChI | InChI=1S/C28H24ClN3O6S/c29-21-8-12-23(13-9-21)38-15-3-14-37-22-10-6-19(7-11-22)25-18-39-27(31-25)17-30-24(28(33)34)16-20-4-1-2-5-26(20)32(35)36/h1-2,4-13,18H,3,14-17H2,(H,33,34)/b30-24- |
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| InChIKey | ZJMBPXUETABTAN-KRUMMXJUSA-N |
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| XLogP | 6.49 |
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| TPSA | 124.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.04 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid (CID 162137447) is 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid is O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Cc1nc(-c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cs1.
What is the InChIKey of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is ZJMBPXUETABTAN-KRUMMXJUSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c29-21-8-12-23(13-9-21)38-15-3-14-37-22-10-6-19(7-11-22)25-18-39-27(31-25)17-30-24(28(33)34)16-20-4-1-2-5-26(20)32(35)36/h1-2,4-13,18H,3,14-17H2,(H,33,34)/b30-24-.
What are the key properties of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?
2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 566.04 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 162137447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).