1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea

C29H25F3N6O4S — CID 172729967

About 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea

1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea (PubChem CID 172729967) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea
• PubChem CID: 172729967
• Molecular Formula: C29H25F3N6O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.16
• IUPAC Name: 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea
• SMILES: CCOCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1
• InChI: InChI=1S/C29H25F3N6O4S/c1-3-41-16-20-5-4-18(2)14-25(20)38-26(39)17-43-28(38)34-27(40)33-21-8-6-19(7-9-21)24-15-37(36-35-24)22-10-12-23(13-11-22)42-29(30,31)32/h4-15H,3,16-17H2,1-2H3,(H,33,40)
• InChIKey: HQUCAUNMQHNYKE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea?

The IUPAC name of 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea (CID 172729967) is 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea.

What is the SMILES notation for 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea?

The canonical SMILES for 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea is CCOCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1.

What is the InChIKey of 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea?

The InChIKey is HQUCAUNMQHNYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-3-41-16-20-5-4-18(2)14-25(20)38-26(39)17-43-28(38)34-27(40)33-21-8-6-19(7-9-21)24-15-37(36-35-24)22-10-12-23(13-11-22)42-29(30,31)32/h4-15H,3,16-17H2,1-2H3,(H,33,40).

What are the key properties of 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea?

1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea has a molecular weight of 610.62 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]urea is sourced from PubChem (CID 172729967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).