5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H25BrN2O3S — CID 139837878

About 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139837878) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 139837878
• Molecular Formula: C26H25BrN2O3S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.08
• IUPAC Name: 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(C(N[C@H](C)c2ccc(Br)cc2)c2cccc(CC3SC(=O)NC3=O)c2)cc1
• InChI: InChI=1S/C26H25BrN2O3S/c1-16(18-6-10-21(27)11-7-18)28-24(19-8-12-22(32-2)13-9-19)20-5-3-4-17(14-20)15-23-25(30)29-26(31)33-23/h3-14,16,23-24,28H,15H2,1-2H3,(H,29,30,31)/t16-,23?,24?/m1/s1
• InChIKey: DIAWOMYEONPNRG-INTLSFHXSA-N
• XLogP: 5.79
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139837878) is 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C(N[C@H](C)c2ccc(Br)cc2)c2cccc(CC3SC(=O)NC3=O)c2)cc1.

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

The InChIKey is DIAWOMYEONPNRG-INTLSFHXSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c1-16(18-6-10-21(27)11-7-18)28-24(19-8-12-22(32-2)13-9-19)20-5-3-4-17(14-20)15-23-25(30)29-26(31)33-23/h3-14,16,23-24,28H,15H2,1-2H3,(H,29,30,31)/t16-,23?,24?/m1/s1.

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

5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.47 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).