(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H21BrClNO4S — CID 126149137

About (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126149137) has the molecular formula C25H21BrClNO4S and a molecular weight of 546.87 g/mol. Its IUPAC name is (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126149137
• Molecular Formula: C25H21BrClNO4S
• Molecular Weight: 546.87 g/mol
• Exact Mass: 545.01
• IUPAC Name: (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H21BrClNO4S/c1-31-22-12-18(6-11-21(22)32-15-17-2-7-19(26)8-3-17)13-23-24(29)28(25(30)33-23)14-16-4-9-20(27)10-5-16/h2-12,23H,13-15H2,1H3/t23-/m1/s1
• InChIKey: GKNYYIKGUOZCHB-HSZRJFAPSA-N
• XLogP: 6.50
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.87
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126149137) is (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is GKNYYIKGUOZCHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21BrClNO4S/c1-31-22-12-18(6-11-21(22)32-15-17-2-7-19(26)8-3-17)13-23-24(29)28(25(30)33-23)14-16-4-9-20(27)10-5-16/h2-12,23H,13-15H2,1H3/t23-/m1/s1.

What are the key properties of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.87 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).