About 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 164885656) has the molecular formula C27H18FN5O4S
and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid |
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| PubChem CID | 164885656 |
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| Molecular Formula | C27H18FN5O4S |
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| Molecular Weight | 527.54 g/mol |
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| Exact Mass | 527.11 |
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| IUPAC Name | 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid |
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| SMILES | O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 |
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| InChI | InChI=1S/C27H18FN5O4S/c28-21-9-5-16(6-10-21)23-15-38-27(30-23)31-29-13-20-14-33(22-11-7-19(8-12-22)26(36)37)32-24(20)17-1-3-18(4-2-17)25(34)35/h1-15H,(H,30,31)(H,34,35)(H,36,37)/b29-13+ |
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| InChIKey | FLTIHJRMTWHIRF-VFLNYLIXSA-N |
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| XLogP | 5.64 |
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| TPSA | 129.70 Ų |
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| H-Bond Donors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.54 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (CID 164885656) is 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is FLTIHJRMTWHIRF-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H18FN5O4S/c28-21-9-5-16(6-10-21)23-15-38-27(30-23)31-29-13-20-14-33(22-11-7-19(8-12-22)26(36)37)32-24(20)17-1-3-18(4-2-17)25(34)35/h1-15H,(H,30,31)(H,34,35)(H,36,37)/b29-13+.
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 527.54 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[(E)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 164885656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).