TL;DR: (Z)-ethyl 2-(1-(3-((3-allyl-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 1031325-18-4) is a chemical compound with molecular formula C24H25N5O5S2 and molecular weight 527.1297 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-[1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
Also Known As: (Z)-ethyl 2-(1-(3-((3-allyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0468, ethyl 2-[1-(9-methyl-4-oxo-3-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate, ethyl 2-[1-[9-methyl-4-oxo-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate, ethyl [1-(9-methyl-4-oxo-3-{(Z)-[4-oxo-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
| Molecular Formula | C24H25N5O5S2 |
| Molecular Weight | 527.1297 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 169.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 527.1297 Da |
| Heavy Atoms | 36 |
| Complexity | 1220.0 |
| SMILES | CCOC(=O)CC1C(=O)NCCN1C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC=C |
| InChIKey | FUWLGMZTRXXMNN-ATVHPVEESA-N |
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-ethyl 2-(1-(3-((3-allyl-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)-ethyl 2-(1-(3-((3-allyl-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)-ethyl 2-(1-(3-((3-allyl-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)-ethyl 2-(1-(3-((3-allyl-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 1031325-18-4.
The molecular formula of (Z)-ethyl 2-(1-(3-((3-allyl-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 C24H25N5O5S2.
The molecular weight of (Z)-ethyl 2-(1-(3-((3-allyl-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 527.1297 g/mol.
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