TL;DR: (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-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 1025355-94-5) is a chemical compound with molecular formula C23H25N5O6S2 and molecular weight 531.12463 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]-9-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)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0462, methyl 2-[1-(3-{[(5Z)-3-(2-methoxyethyl)-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 2-[1-[3-[(Z)-[3-(2-methoxyethyl)-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 [1-(3-{(Z)-[3-(2-methoxyethyl)-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 | C23H25N5O6S2 |
| Molecular Weight | 531.12463 g/mol |
| XLogP | 0.7 |
| Topological Polar Surface Area (TPSA) | 178.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 531.12463 Da |
| Heavy Atoms | 36 |
| Complexity | 1190.0 |
| SMILES | CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCOC)N4CCNC(=O)C4CC(=O)OC |
| InChIKey | FHEGZKWGWVCWAN-WJDWOHSUSA-N |
The XLogP value of 0.7 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)-9-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)-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-(2-methoxyethyl)-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 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)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1025355-94-5.
The molecular formula of (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-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 C23H25N5O6S2.
The molecular weight of (Z)-methyl 2-(1-(3-((3-(2-methoxyethyl)-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 531.12463 g/mol.
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