TL;DR: (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate (CAS 1025019-69-5) is a chemical compound with molecular formula C22H23N5O5S2 and molecular weight 501.11407 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[1-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
Also Known As: (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0458, methyl 2-[1-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate, methyl 2-[1-(3-{[(5Z)-3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate, methyl (1-{3-[(Z)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-3-oxopiperazin-2-yl)acetate
| Molecular Formula | C22H23N5O5S2 |
| Molecular Weight | 501.11407 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 169.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 501.11407 Da |
| Heavy Atoms | 34 |
| Complexity | 1150.0 |
| SMILES | CCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCNC(=O)C4CC(=O)OC)/SC1=S |
| InChIKey | JEHHSWSTHAHSBK-GDNBJRDFSA-N |
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate. The TPSA of 169.0 Ų indicates high polarity, suggesting (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1025019-69-5.
The molecular formula of (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is C22H23N5O5S2.
The molecular weight of (Z)-methyl 2-(1-(3-((3-ethyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 501.11407 g/mol.
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