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

C24H25F3N2O5S — CID 90993285

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

4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one (PubChem CID 90993285) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one
• PubChem CID: 90993285
• Molecular Formula: C24H25F3N2O5S
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(C(=NOC)C(F)(F)F)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
• InChI: InChI=1S/C24H25F3N2O5S/c1-3-5-16-14-17(21(29-32-2)24(25,26)27)8-11-19(16)34-13-4-12-33-18-9-6-15(7-10-18)20-22(30)28-23(31)35-20/h6-11,14,30H,3-5,12-13H2,1-2H3,(H,28,31)
• InChIKey: QRQOJWHADVYUFB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 93.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	5.52
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-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one (CID 90993285) is 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one.

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

The canonical SMILES for 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one is CCCc1cc(C(=NOC)C(F)(F)F)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1.

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

The InChIKey is QRQOJWHADVYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-3-5-16-14-17(21(29-32-2)24(25,26)27)8-11-19(16)34-13-4-12-33-18-9-6-15(7-10-18)20-22(30)28-23(31)35-20/h6-11,14,30H,3-5,12-13H2,1-2H3,(H,28,31).

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

4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one has a molecular weight of 510.53 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[4-[3-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90993285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).