(1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C36H24F10N6O3S — CID 155581377

About (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

(1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 155581377) has the molecular formula C36H24F10N6O3S and a molecular weight of 810.67 g/mol. Its IUPAC name is (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 155581377
• Molecular Formula: C36H24F10N6O3S
• Molecular Weight: 810.67 g/mol
• Exact Mass: 810.15
• IUPAC Name: (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1ccc(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C36H24F10N6O3S/c1-19-2-3-22(16-55-15-20-11-24(35(41,42)43)14-25(12-20)36(44,45)46)29(10-19)52-30(53)17-56-33(52)49-32(54)48-28-9-4-21(13-27(28)37)31-47-18-51(50-31)26-7-5-23(6-8-26)34(38,39)40/h2-14,18H,15-17H2,1H3,(H,48,54)/b49-33-
• InChIKey: JKNDXHVRVRNKIZ-MVAUOWPQSA-N
• XLogP: 9.82
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.67
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155581377) is (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2F)c1.

What is the InChIKey of (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is JKNDXHVRVRNKIZ-MVAUOWPQSA-N. The full InChI is InChI=1S/C36H24F10N6O3S/c1-19-2-3-22(16-55-15-20-11-24(35(41,42)43)14-25(12-20)36(44,45)46)29(10-19)52-30(53)17-56-33(52)49-32(54)48-28-9-4-21(13-27(28)37)31-47-18-51(50-31)26-7-5-23(6-8-26)34(38,39)40/h2-14,18H,15-17H2,1H3,(H,48,54)/b49-33-.

What are the key properties of (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

(1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 810.67 g/mol, XLogP of 9.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 155581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).