(4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one

C28H26N2O5S — CID 5387494

About (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 5387494) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 5387494
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1NC(=S)OC1Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C28H26N2O5S/c31-26(30-22(18-34-28(30)32)15-19-7-3-1-4-8-19)25-24(35-27(36)29-25)16-20-11-13-23(14-12-20)33-17-21-9-5-2-6-10-21/h1-14,22,24-25H,15-18H2,(H,29,36)/t22-,24?,25-/m0/s1
• InChIKey: XCDYZGXPVYTZNK-HSPGVUBUSA-N
• XLogP: 4.04
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one (CID 5387494) is (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1NC(=S)OC1Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is XCDYZGXPVYTZNK-HSPGVUBUSA-N. The full InChI is InChI=1S/C28H26N2O5S/c31-26(30-22(18-34-28(30)32)15-19-7-3-1-4-8-19)25-24(35-27(36)29-25)16-20-11-13-23(14-12-20)33-17-21-9-5-2-6-10-21/h1-14,22,24-25H,15-18H2,(H,29,36)/t22-,24?,25-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(4S)-5-[(4-phenylmethoxyphenyl)methyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 5387494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).