TL;DR: (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione (CAS 1177578-33-4) is a chemical compound with molecular formula C26H22N2O4S2 and molecular weight 490.1021 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
9-(4-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
Also Known As: (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione, F1734-0011, 9-(4-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^{2,10}.0^{4,8}.0^{12,16}]heptadec-4(8)-ene-6,13,15-trione, 10-(4-methoxyphenyl)-7-phenyl-3,4a,5,5a,8a,9,9a,10-octahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(7H)-trione, 3-(4-methoxyphenyl)-14-phenyl-5,9-dithia-7,14-diazapentacyclo[9.5.1.0<2,10>.0< 4,8>.0<12,16>]heptadec-4(8)-ene-6,13,15-trione
| Molecular Formula | C26H22N2O4S2 |
| Molecular Weight | 490.1021 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 126.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 490.1021 Da |
| Heavy Atoms | 34 |
| Complexity | 954.0 |
| SMILES | COC1=CC=C(C=C1)C2C3C4CC(C3SC5=C2SC(=O)N5)C6C4C(=O)N(C6=O)C7=CC=CC=C7 |
| InChIKey | QSLWCGBKRYOZIA-UHFFFAOYSA-N |
The XLogP value of 3.7 indicates that (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione. Following Lipinski's Rule of Five, (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione is 1177578-33-4.
The molecular formula of (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione is C26H22N2O4S2.
The molecular weight of (4aR,5R,5aR,8aR,9S)-10-(4-methoxyphenyl)-7-phenyl-5,5a,8a,9,9a,10-hexahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-2,6,8(3H,4aH,7H)-trione is 490.1021 g/mol.
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