(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C27H29NO3S — CID 15893984

About (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 15893984) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 15893984
• Molecular Formula: C27H29NO3S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.19
• IUPAC Name: (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CS[C@@H]([C@@H](O)c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
• InChI: InChI=1S/C27H29NO3S/c1-19(2)24-27(21-15-9-5-10-16-21,22-17-11-6-12-18-22)31-26(30)28(24)25(32-3)23(29)20-13-7-4-8-14-20/h4-19,23-25,29H,1-3H3/t23-,24-,25-/m0/s1
• InChIKey: COIYZZQRBBTBGV-SDHOMARFSA-N
• XLogP: 5.83
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 15893984) is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@@H]([C@@H](O)c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is COIYZZQRBBTBGV-SDHOMARFSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-19(2)24-27(21-15-9-5-10-16-21,22-17-11-6-12-18-22)31-26(30)28(24)25(32-3)23(29)20-13-7-4-8-14-20/h4-19,23-25,29H,1-3H3/t23-,24-,25-/m0/s1.

What are the key properties of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 447.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15893984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).