TL;DR: (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate (CAS 1031301-02-6) is a chemical compound with molecular formula C22H23N5O6S2 and molecular weight 517.10895 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[1-[3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
Also Known As: (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0158, methyl 2-[1-[3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate, methyl 2-[1-(3-{[(5Z)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate, methyl [1-(3-{(Z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
| Molecular Formula | C22H23N5O6S2 |
| Molecular Weight | 517.10895 g/mol |
| XLogP | 0.4 |
| Topological Polar Surface Area (TPSA) | 178.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 517.10895 Da |
| Heavy Atoms | 35 |
| Complexity | 1140.0 |
| SMILES | COCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCNC(=O)C4CC(=O)OC)/SC1=S |
| InChIKey | PQBVFWMRZVOUCV-PTNGSMBKSA-N |
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate. The TPSA of 178.0 Ų indicates high polarity, suggesting (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)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-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1031301-02-6.
The molecular formula of (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is C22H23N5O6S2.
The molecular weight of (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 517.10895 g/mol.
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