About [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 16619496) has the molecular formula C24H17ClFN3O3S
and a molecular weight of 481.94 g/mol. Its IUPAC name is [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
Molecular Properties
| Compound Name | [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate |
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| PubChem CID | 16619496 |
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| Molecular Formula | C24H17ClFN3O3S |
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| Molecular Weight | 481.94 g/mol |
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| Exact Mass | 481.07 |
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| IUPAC Name | [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate |
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| SMILES | O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1cccnc1Cl |
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| InChI | InChI=1S/C24H17ClFN3O3S/c25-22-19(7-4-12-27-22)23(31)32-14-21(30)29(13-16-5-2-1-3-6-16)24-28-20(15-33-24)17-8-10-18(26)11-9-17/h1-12,15H,13-14H2 |
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| InChIKey | BSDQBPXCXUIERI-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 72.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 481.94 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 16619496) is [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1cccnc1Cl.
What is the InChIKey of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is BSDQBPXCXUIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3S/c25-22-19(7-4-12-27-22)23(31)32-14-21(30)29(13-16-5-2-1-3-6-16)24-28-20(15-33-24)17-8-10-18(26)11-9-17/h1-12,15H,13-14H2.
What are the key properties of [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 481.94 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 16619496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).