(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H30F4N6O3S — CID 90442855

About (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90442855) has the molecular formula C32H30F4N6O3S and a molecular weight of 654.69 g/mol. Its IUPAC name is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90442855
• Molecular Formula: C32H30F4N6O3S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.20
• IUPAC Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CC(CNC(=O)/N=C1\SCC(=O)N1c1ccc(F)cc1C(C)C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H30F4N6O3S/c1-19(2)26-15-23(33)8-13-27(26)42-28(43)17-46-31(42)39-30(44)37-16-20(3)14-21-4-6-22(7-5-21)29-38-18-41(40-29)24-9-11-25(12-10-24)45-32(34,35)36/h4-13,15,18-20H,14,16-17H2,1-3H3,(H,37,44)/b39-31-
• InChIKey: XSUJNHJYZXGXQX-RZLPTWENSA-N
• XLogP: 7.12
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	7.12
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-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90442855) is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CC(CNC(=O)/N=C1\SCC(=O)N1c1ccc(F)cc1C(C)C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is XSUJNHJYZXGXQX-RZLPTWENSA-N. The full InChI is InChI=1S/C32H30F4N6O3S/c1-19(2)26-15-23(33)8-13-27(26)42-28(43)17-46-31(42)39-30(44)37-16-20(3)14-21-4-6-22(7-5-21)29-38-18-41(40-29)24-9-11-25(12-10-24)45-32(34,35)36/h4-13,15,18-20H,14,16-17H2,1-3H3,(H,37,44)/b39-31-.

What are the key properties of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 654.69 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).