TL;DR: (Z)-methyl 2-(1-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate (CAS 1025362-78-0) is a chemical compound with molecular formula C23H25N5O5S2 and molecular weight 515.1297 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
Also Known As: (Z)-methyl 2-(1-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0428, methyl 2-[1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate, methyl 2-[1-(9-methyl-4-oxo-3-{[(5Z)-4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate, (1-{9-Methyl-4-oxo-3-[4-oxo-3-propyl-2-thioxo-thiazolidin-(5Z)-ylidenemethyl]-4H-pyrido[1,2-a]pyrimidin- 2-yl}-3-oxo-piperazin-2-yl)-acetic acid methyl ester
| Molecular Formula | C23H25N5O5S2 |
| Molecular Weight | 515.1297 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 169.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 515.1297 Da |
| Heavy Atoms | 35 |
| Complexity | 1170.0 |
| SMILES | CCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCNC(=O)C4CC(=O)OC)/SC1=S |
| InChIKey | WCWVQRAZJHFABI-WJDWOHSUSA-N |
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-methyl 2-(1-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-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-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-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-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-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-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1025362-78-0.
The molecular formula of (Z)-methyl 2-(1-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is C23H25N5O5S2.
The molecular weight of (Z)-methyl 2-(1-(9-methyl-4-oxo-3-((4-oxo-3-propyl-2-thioxothiazolidin-5-ylidene)methyl)-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 515.1297 g/mol.
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