(1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H23F3N6O4S — CID 89391710

About (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

(1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 89391710) has the molecular formula C28H23F3N6O4S and a molecular weight of 596.59 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 89391710
• Molecular Formula: C28H23F3N6O4S
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.15
• IUPAC Name: (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: COc1cc(C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C28H23F3N6O4S/c1-16-12-22(40-3)13-17(2)24(16)37-23(38)14-42-27(37)34-26(39)33-19-6-4-18(5-7-19)25-32-15-36(35-25)20-8-10-21(11-9-20)41-28(29,30)31/h4-13,15H,14H2,1-3H3,(H,33,39)/b34-27-
• InChIKey: UOQDJMRJVVKCOB-YLHCSOALSA-N
• XLogP: 6.13
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	6.13
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 (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 89391710) is (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is COc1cc(C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is UOQDJMRJVVKCOB-YLHCSOALSA-N. The full InChI is InChI=1S/C28H23F3N6O4S/c1-16-12-22(40-3)13-17(2)24(16)37-23(38)14-42-27(37)34-26(39)33-19-6-4-18(5-7-19)25-32-15-36(35-25)20-8-10-21(11-9-20)41-28(29,30)31/h4-13,15H,14H2,1-3H3,(H,33,39)/b34-27-.

What are the key properties of (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

(1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 596.59 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 89391710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).