(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one

C34H29FN2O6S — CID 10897373

About (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10897373) has the molecular formula C34H29FN2O6S and a molecular weight of 612.68 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 10897373
• Molecular Formula: C34H29FN2O6S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.17
• IUPAC Name: (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1NC(=S)O[C@@H]1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F
• InChI: InChI=1S/C34H29FN2O6S/c35-27-18-29(41-20-24-14-8-3-9-15-24)28(40-19-23-12-6-2-7-13-23)17-26(27)31-30(36-33(44)43-31)32(38)37-25(21-42-34(37)39)16-22-10-4-1-5-11-22/h1-15,17-18,25,30-31H,16,19-21H2,(H,36,44)/t25-,30-,31+/m0/s1
• InChIKey: IJJYHXNTHBWUDF-LGXAAPQCSA-N
• XLogP: 5.89
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one (CID 10897373) is (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1NC(=S)O[C@@H]1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F.

What is the InChIKey of (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is IJJYHXNTHBWUDF-LGXAAPQCSA-N. The full InChI is InChI=1S/C34H29FN2O6S/c35-27-18-29(41-20-24-14-8-3-9-15-24)28(40-19-23-12-6-2-7-13-23)17-26(27)31-30(36-33(44)43-31)32(38)37-25(21-42-34(37)39)16-22-10-4-1-5-11-22/h1-15,17-18,25,30-31H,16,19-21H2,(H,36,44)/t25-,30-,31+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 612.68 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10897373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).