(4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole

C32H28N2O2S — CID 101496730

About (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 101496730) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole
• PubChem CID: 101496730
• Molecular Formula: C32H28N2O2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.19
• IUPAC Name: (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole
• SMILES: c1ccc(C[C@H]2COC(c3ccccc3Sc3ccccc3C3=N[C@@H](Cc4ccccc4)CO3)=N2)cc1
• InChI: InChI=1S/C32H28N2O2S/c1-3-11-23(12-4-1)19-25-21-35-31(33-25)27-15-7-9-17-29(27)37-30-18-10-8-16-28(30)32-34-26(22-36-32)20-24-13-5-2-6-14-24/h1-18,25-26H,19-22H2/t25-,26-/m0/s1
• InChIKey: SQTDCQSGHPQMOP-UIOOFZCWSA-N
• XLogP: 6.61
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole?

The IUPAC name of (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole (CID 101496730) is (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole?

The canonical SMILES for (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole is c1ccc(C[C@H]2COC(c3ccccc3Sc3ccccc3C3=N[C@@H](Cc4ccccc4)CO3)=N2)cc1.

What is the InChIKey of (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole?

The InChIKey is SQTDCQSGHPQMOP-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-3-11-23(12-4-1)19-25-21-35-31(33-25)27-15-7-9-17-29(27)37-30-18-10-8-16-28(30)32-34-26(22-36-32)20-24-13-5-2-6-14-24/h1-18,25-26H,19-22H2/t25-,26-/m0/s1.

What are the key properties of (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole?

(4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 504.66 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101496730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).