1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27NO4S — CID 66577347

About 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66577347) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66577347
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC(O)SCc1ccccc1
• InChI: InChI=1S/C29H27NO4S/c1-19-25(17-26(31)35-18-20-5-3-2-4-6-20)27(34-30-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(15-16-29)28(32)33/h2-14,26,31H,15-18H2,1H3,(H,32,33)
• InChIKey: OAUNKFLIBGCUSK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• 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	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66577347) is 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC(O)SCc1ccccc1.

What is the InChIKey of 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

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

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

1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66577347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).