TL;DR: (Z)-methyl 2-(1-(3-((3-(furan-2-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate (CAS 1031296-60-2) is a chemical compound with molecular formula C24H21N5O6S2 and molecular weight 539.0933 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[1-[3-[(Z)-[3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0152, methyl 2-[1-[3-[(Z)-[3-(furan-2-ylmethyl)-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-[(furan-2-yl)methyl]-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-(furan-2-ylmethyl)-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 | C24H21N5O6S2 |
| Molecular Weight | 539.0933 g/mol |
| XLogP | 1.1 |
| Topological Polar Surface Area (TPSA) | 182.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 539.0933 Da |
| Heavy Atoms | 37 |
| Complexity | 1220.0 |
| SMILES | COC(=O)CC1C(=O)NCCN1C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CO5 |
| InChIKey | ROAGXJGNZOOYTR-BOPFTXTBSA-N |
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-methyl 2-(1-(3-((3-(furan-2-ylmethyl)-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 182.0 Ų indicates high polarity, suggesting (Z)-methyl 2-(1-(3-((3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1031296-60-2.
The molecular formula of (Z)-methyl 2-(1-(3-((3-(furan-2-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is C24H21N5O6S2.
The molecular weight of (Z)-methyl 2-(1-(3-((3-(furan-2-ylmethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 539.0933 g/mol.
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