About (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
(2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239129) has the molecular formula C25H19Cl2N3O3S
and a molecular weight of 512.42 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
Molecular Properties
| Compound Name | (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate |
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| PubChem CID | 129239129 |
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| Molecular Formula | C25H19Cl2N3O3S |
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| Molecular Weight | 512.42 g/mol |
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| Exact Mass | 511.05 |
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| IUPAC Name | (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate |
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| SMILES | O=C(OCc1ccccc1Cl)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1 |
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| InChI | InChI=1S/C25H19Cl2N3O3S/c26-20-11-5-4-10-18(20)16-33-24(32)22(17-8-2-1-3-9-17)23(31)30(21-12-6-7-13-28-21)15-19-14-29-25(27)34-19/h1-14,22H,15-16H2 |
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| InChIKey | YNLQUDDMTDGRQO-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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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 | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.42 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239129) is (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is O=C(OCc1ccccc1Cl)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is YNLQUDDMTDGRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c26-20-11-5-4-10-18(20)16-33-24(32)22(17-8-2-1-3-9-17)23(31)30(21-12-6-7-13-28-21)15-19-14-29-25(27)34-19/h1-14,22H,15-16H2.
What are the key properties of (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 512.42 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).