1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea

C29H24ClF3N6O3S2 — CID 163653292

About 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea (PubChem CID 163653292) has the molecular formula C29H24ClF3N6O3S2 and a molecular weight of 661.13 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea
• PubChem CID: 163653292
• Molecular Formula: C29H24ClF3N6O3S2
• Molecular Weight: 661.13 g/mol
• Exact Mass: 660.10
• IUPAC Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea
• SMILES: CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=S)NOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H24ClF3N6O3S2/c1-17(2)23-12-7-20(30)13-24(23)39-25(40)15-44-28(39)35-27(43)37-41-14-18-3-5-19(6-4-18)26-34-16-38(36-26)21-8-10-22(11-9-21)42-29(31,32)33/h3-13,16-17H,14-15H2,1-2H3,(H,37,43)
• InChIKey: IOBAUSDXRRGODH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.13
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea?

The IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea (CID 163653292) is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea.

What is the SMILES notation for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea?

The canonical SMILES for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea is CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=S)NOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea?

The InChIKey is IOBAUSDXRRGODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O3S2/c1-17(2)23-12-7-20(30)13-24(23)39-25(40)15-44-28(39)35-27(43)37-41-14-18-3-5-19(6-4-18)26-34-16-38(36-26)21-8-10-22(11-9-21)42-29(31,32)33/h3-13,16-17H,14-15H2,1-2H3,(H,37,43).

What are the key properties of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea?

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea has a molecular weight of 661.13 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]thiourea is sourced from PubChem (CID 163653292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).