(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H21NO3S — CID 126155945

About (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126155945) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126155945
• Molecular Formula: C24H21NO3S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.12
• IUPAC Name: (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S[C@@H](Cc2ccccc2OCc2ccccc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H21NO3S/c26-23-22(29-24(27)25(23)16-18-9-3-1-4-10-18)15-20-13-7-8-14-21(20)28-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2/t22-/m0/s1
• InChIKey: MOYYIXGUYPFHPV-QFIPXVFZSA-N
• XLogP: 5.07
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	5.07
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 (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126155945) is (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2ccccc2OCc2ccccc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MOYYIXGUYPFHPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO3S/c26-23-22(29-24(27)25(23)16-18-9-3-1-4-10-18)15-20-13-7-8-14-21(20)28-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2/t22-/m0/s1.

What are the key properties of (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 403.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).