5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C28H33NO5S — CID 91932647

About 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91932647) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 91932647
• Molecular Formula: C28H33NO5S
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.21
• IUPAC Name: 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
• InChI: InChI=1S/C28H33NO5S/c1-2-8-20-17-21(25(30)19-9-4-3-5-10-19)13-14-24(20)34-16-7-15-33-23-12-6-11-22(18-23)26-27(31)29-28(32)35-26/h6,11-14,17-19,31H,2-5,7-10,15-16H2,1H3,(H,29,32)
• InChIKey: ZZHKKDCUOJFCDQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91932647) is 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1.

What is the InChIKey of 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is ZZHKKDCUOJFCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-2-8-20-17-21(25(30)19-9-4-3-5-10-19)13-14-24(20)34-16-7-15-33-23-12-6-11-22(18-23)26-27(31)29-28(32)35-26/h6,11-14,17-19,31H,2-5,7-10,15-16H2,1H3,(H,29,32).

What are the key properties of 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 495.64 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-(cyclohexanecarbonyl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91932647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).