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

C25H22ClNO3S — CID 126148726

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

(5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126148726) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126148726
• Molecular Formula: C25H22ClNO3S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.10
• IUPAC Name: (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccc(C[C@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C25H22ClNO3S/c1-17-3-2-4-20(13-17)16-30-22-11-7-18(8-12-22)14-23-24(28)27(25(29)31-23)15-19-5-9-21(26)10-6-19/h2-13,23H,14-16H2,1H3/t23-/m1/s1
• InChIKey: DCVMTBYKZCEVJJ-HSZRJFAPSA-N
• XLogP: 6.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 126148726) is (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccc(C[C@H]3SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1.

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

The InChIKey is DCVMTBYKZCEVJJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClNO3S/c1-17-3-2-4-20(13-17)16-30-22-11-7-18(8-12-22)14-23-24(28)27(25(29)31-23)15-19-5-9-21(26)10-6-19/h2-13,23H,14-16H2,1H3/t23-/m1/s1.

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

(5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 451.98 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126148726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).