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

C28H24F3N7O3S — CID 172785779

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

1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172785779) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-methylphenyl]-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: 1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172785779
• Molecular Formula: C28H24F3N7O3S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.16
• IUPAC Name: 1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1ccc(N(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C28H24F3N7O3S/c1-17-4-13-22(36(2)3)23(14-17)38-24(39)15-42-27(38)34-26(40)33-19-7-5-18(6-8-19)25-32-16-37(35-25)20-9-11-21(12-10-20)41-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,33,40)
• InChIKey: OWHFMUFRBJVIEC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 104.95 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	595.61
LogP ≤ 5	5.88
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-(dimethylamino)-5-methylphenyl]-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 1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172785779) is 1-[3-[2-(dimethylamino)-5-methylphenyl]-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 1-[3-[2-(dimethylamino)-5-methylphenyl]-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 1-[3-[2-(dimethylamino)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(N(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is OWHFMUFRBJVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3S/c1-17-4-13-22(36(2)3)23(14-17)38-24(39)15-42-27(38)34-26(40)33-19-7-5-18(6-8-19)25-32-16-37(35-25)20-9-11-21(12-10-20)41-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,33,40).

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

1-[3-[2-(dimethylamino)-5-methylphenyl]-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 595.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)-5-methylphenyl]-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 172785779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).