TL;DR: Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate (CAS 1005670-44-9) is a chemical compound with molecular formula C28H26N4O4S and molecular weight 514.1675 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Also Known As: Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate, ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
| Molecular Formula | C28H26N4O4S |
| Molecular Weight | 514.1675 g/mol |
| XLogP | 4.9 |
| Topological Polar Surface Area (TPSA) | 122.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 514.1675 Da |
| Heavy Atoms | 37 |
| Complexity | 996.0 |
| SMILES | CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)O)C(=O)C(=CC4=C(N(N=C4C)C5=CC=CC=C5)C)S2)C |
| InChIKey | WCDGHNIQYUMZKC-UHFFFAOYSA-N |
The XLogP value of 4.9 indicates that Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate. Following Lipinski's Rule of Five, Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate is 1005670-44-9.
The molecular formula of Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate is C28H26N4O4S.
The molecular weight of Ethyl 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5-(4-hydroxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate is 514.1675 g/mol.
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