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

C30H27F3N6O4S — CID 172790772

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

1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172790772) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172790772
• Molecular Formula: C30H27F3N6O4S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.18
• IUPAC Name: 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CCOCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C
• InChI: InChI=1S/C30H27F3N6O4S/c1-4-42-15-21-6-5-18(2)13-25(21)39-26(40)16-44-29(39)36-28(41)35-24-12-7-20(14-19(24)3)27-34-17-38(37-27)22-8-10-23(11-9-22)43-30(31,32)33/h5-14,17H,4,15-16H2,1-3H3,(H,35,41)
• InChIKey: PNQVXQVUBVEEQH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	6.65
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-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172790772) is 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CCOCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C.

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

The InChIKey is PNQVXQVUBVEEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c1-4-42-15-21-6-5-18(2)13-25(21)39-26(40)16-44-29(39)36-28(41)35-24-12-7-20(14-19(24)3)27-34-17-38(37-27)22-8-10-23(11-9-22)43-30(31,32)33/h5-14,17H,4,15-16H2,1-3H3,(H,35,41).

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

1-[3-[2-(ethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 624.65 g/mol, XLogP of 6.65, 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-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172790772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).