1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde

C29H27NO4S — CID 89182571

About 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde

1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 89182571) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
• PubChem CID: 89182571
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1[C@H](O)CS(=O)Cc1ccccc1
• InChI: InChI=1S/C29H27NO4S/c1-20-27(26(32)18-35(33)17-21-5-3-2-4-6-21)28(34-30-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)29(19-31)15-16-29/h2-14,19,26,32H,15-18H2,1H3/t26-,35?/m1/s1
• InChIKey: HBQXMPNDOKSZKH-NAVQMUAQSA-N
• XLogP: 5.53
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde (CID 89182571) is 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is Cc1noc(-c2ccc(-c3ccc(C4(C=O)CC4)cc3)cc2)c1[C@H](O)CS(=O)Cc1ccccc1.

What is the InChIKey of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?

The InChIKey is HBQXMPNDOKSZKH-NAVQMUAQSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-20-27(26(32)18-35(33)17-21-5-3-2-4-6-21)28(34-30-20)24-9-7-22(8-10-24)23-11-13-25(14-12-23)29(19-31)15-16-29/h2-14,19,26,32H,15-18H2,1H3/t26-,35?/m1/s1.

What are the key properties of 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde?

1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 485.61 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 89182571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).