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

C30H25F6N7O4S — CID 138680465

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

(1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea (PubChem CID 138680465) has the molecular formula C30H25F6N7O4S and a molecular weight of 693.63 g/mol. Its IUPAC name is (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea
• PubChem CID: 138680465
• Molecular Formula: C30H25F6N7O4S
• Molecular Weight: 693.63 g/mol
• Exact Mass: 693.16
• IUPAC Name: (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea
• SMILES: Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NNC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H25F6N7O4S/c1-17-3-12-24(46-15-29(31,32)33)23(13-17)43-25(44)14-48-28(43)38-27(45)40-39-18(2)19-4-6-20(7-5-19)26-37-16-42(41-26)21-8-10-22(11-9-21)47-30(34,35)36/h3-13,16,18,39H,14-15H2,1-2H3,(H,40,45)/b38-28-
• InChIKey: IXZLFVQYXFHPDT-AWYAZMPSSA-N
• XLogP: 6.49
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea (CID 138680465) is (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea is Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NNC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is IXZLFVQYXFHPDT-AWYAZMPSSA-N. The full InChI is InChI=1S/C30H25F6N7O4S/c1-17-3-12-24(46-15-29(31,32)33)23(13-17)43-25(44)14-48-28(43)38-27(45)40-39-18(2)19-4-6-20(7-5-19)26-37-16-42(41-26)21-8-10-22(11-9-21)47-30(34,35)36/h3-13,16,18,39H,14-15H2,1-2H3,(H,40,45)/b38-28-.

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

(1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea has a molecular weight of 693.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]urea is sourced from PubChem (CID 138680465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).