TL;DR: 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo- (CAS 150391-59-6) is a chemical compound with molecular formula C24H21BrN4O4S and molecular weight 540.0467 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[2-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(2-methyl-1H-indol-3-yl)-4-oxo-1,2-thiazolidin-5-yl]propanoic acid
Also Known As: 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo-, 2-[2-(6-bromo-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-3-(2-methyl-1H-indol-3-yl)-4-oxo-1,2-thiazolidin-5-yl]propanoic acid, 2-[2-(6-Bromo-2-methyl-4-oxoquinazolin-3(4H)-yl)-3-(2-methyl-1H-indol-3-yl)-4-oxo-1,2-thiazolidin-5-yl]propanoic acid, 2-[2-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(2-methyl-1H-indol-3-yl)-4-oxo-1,2-thiazolidin-5-yl]propanoic acid, 2-[2-[(6-Bromo-3,4-dihydro-2-methyl-4-oxoquinazolin)-3-yl]-3-(2-methyl-1H-indol-3-yl)-4-oxoisothiazolidin-5-yl]propanoic acid
| Molecular Formula | C24H21BrN4O4S |
| Molecular Weight | 540.0467 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 131.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 540.0467 Da |
| Heavy Atoms | 34 |
| Complexity | 902.0 |
| SMILES | CC1=C(C2=CC=CC=C2N1)C3C(=O)C(SN3N4C(=NC5=C(C4=O)C=C(C=C5)Br)C)C(C)C(=O)O |
| InChIKey | RVSXCFBEQFUMTC-UHFFFAOYSA-N |
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo-. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo-. Following Lipinski's Rule of Five, 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo- has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo- is 150391-59-6.
The molecular formula of 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo- is C24H21BrN4O4S.
The molecular weight of 5-Isothiazolidineacetic acid, 2-(6-bromo-2-methyl-4-oxo-3(4H)-quinazolinyl)-alpha-methyl-3-(2-methyl-1H-indol-3-yl)-4-oxo- is 540.0467 g/mol.
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