About diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate
diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate (PubChem CID 129239106) has the molecular formula C25H24ClN3O7S
and a molecular weight of 546.00 g/mol. Its IUPAC name is diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate.
Molecular Properties
| Compound Name | diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate |
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| PubChem CID | 129239106 |
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| Molecular Formula | C25H24ClN3O7S |
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| Molecular Weight | 546.00 g/mol |
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| Exact Mass | 545.10 |
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| IUPAC Name | diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate |
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| SMILES | CCOC(=O)C(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)C(=O)OCC |
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| InChI | InChI=1S/C25H24ClN3O7S/c1-3-34-23(32)20(24(33)35-4-2)36-22(31)19(16-10-6-5-7-11-16)21(30)29(18-12-8-9-13-27-18)15-17-14-28-25(26)37-17/h5-14,19-20H,3-4,15H2,1-2H3 |
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| InChIKey | DODLCAMJTUASNS-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 124.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.00 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The IUPAC name of diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate (CID 129239106) is diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate.
What is the SMILES notation for diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The canonical SMILES for diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate is CCOC(=O)C(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The InChIKey is DODLCAMJTUASNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S/c1-3-34-23(32)20(24(33)35-4-2)36-22(31)19(16-10-6-5-7-11-16)21(30)29(18-12-8-9-13-27-18)15-17-14-28-25(26)37-17/h5-14,19-20H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate has a molecular weight of 546.00 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate is sourced from PubChem (CID 129239106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).