4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one

C25H27F3N2O5S — CID 90921777

About 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one (PubChem CID 90921777) has the molecular formula C25H27F3N2O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one
• PubChem CID: 90921777
• Molecular Formula: C25H27F3N2O5S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(C(=NOC)C(F)(F)F)ccc1OCCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
• InChI: InChI=1S/C25H27F3N2O5S/c1-3-7-16-14-18(22(30-33-2)25(26,27)28)10-11-20(16)35-13-5-4-12-34-19-9-6-8-17(15-19)21-23(31)29-24(32)36-21/h6,8-11,14-15,31H,3-5,7,12-13H2,1-2H3,(H,29,32)
• InChIKey: HWKCAOBBHWVNDN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one (CID 90921777) is 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one is CCCc1cc(C(=NOC)C(F)(F)F)ccc1OCCCCOc1cccc(-c2sc(=O)[nH]c2O)c1.

What is the InChIKey of 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one?

The InChIKey is HWKCAOBBHWVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5S/c1-3-7-16-14-18(22(30-33-2)25(26,27)28)10-11-20(16)35-13-5-4-12-34-19-9-6-8-17(15-19)21-23(31)29-24(32)36-21/h6,8-11,14-15,31H,3-5,7,12-13H2,1-2H3,(H,29,32).

What are the key properties of 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one?

4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one has a molecular weight of 524.56 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[3-[4-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]butoxy]phenyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90921777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).