About 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 18850287) has the molecular formula C25H19ClN2O4S
and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid |
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| PubChem CID | 18850287 |
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| Molecular Formula | C25H19ClN2O4S |
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| Molecular Weight | 478.96 g/mol |
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| Exact Mass | 478.08 |
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| IUPAC Name | 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid |
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| SMILES | CN(C1=NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1)c1ccccc1C(=O)O |
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| InChI | InChI=1S/C25H19ClN2O4S/c1-28(21-8-3-2-7-20(21)24(30)31)25-27-23(29)22(33-25)14-17-5-4-6-19(13-17)32-15-16-9-11-18(26)12-10-16/h2-14H,15H2,1H3,(H,30,31)/b22-14- |
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| InChIKey | RJZJCYHZZGEYSE-HMAPJEAMSA-N |
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| XLogP | 5.72 |
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| TPSA | 79.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.96 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 18850287) is 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is CN(C1=NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The InChIKey is RJZJCYHZZGEYSE-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c1-28(21-8-3-2-7-20(21)24(30)31)25-27-23(29)22(33-25)14-17-5-4-6-19(13-17)32-15-16-9-11-18(26)12-10-16/h2-14H,15H2,1H3,(H,30,31)/b22-14-.
What are the key properties of 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 478.96 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 18850287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).