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

C31H28ClF3N6O2S2 — CID 163525442

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

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (PubChem CID 163525442) has the molecular formula C31H28ClF3N6O2S2 and a molecular weight of 673.19 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• PubChem CID: 163525442
• Molecular Formula: C31H28ClF3N6O2S2
• Molecular Weight: 673.19 g/mol
• Exact Mass: 672.14
• IUPAC Name: 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
• SMILES: CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=S)NCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H28ClF3N6O2S2/c1-18(2)25-13-8-22(32)14-26(25)41-27(42)16-45-30(41)38-29(44)36-15-19(3)20-4-6-21(7-5-20)28-37-17-40(39-28)23-9-11-24(12-10-23)43-31(33,34)35/h4-14,17-19H,15-16H2,1-3H3,(H,36,44)
• InChIKey: DOISATHPVDGQHJ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.19
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The IUPAC name of 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (CID 163525442) is 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

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

The canonical SMILES for 1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is CC(C)c1ccc(Cl)cc1N1C(=O)CSC1=NC(=S)NCC(C)c1ccc(-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-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The InChIKey is DOISATHPVDGQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O2S2/c1-18(2)25-13-8-22(32)14-26(25)41-27(42)16-45-30(41)38-29(44)36-15-19(3)20-4-6-21(7-5-20)28-37-17-40(39-28)23-9-11-24(12-10-23)43-31(33,34)35/h4-14,17-19H,15-16H2,1-3H3,(H,36,44).

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

1-[3-(5-chloro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea has a molecular weight of 673.19 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is sourced from PubChem (CID 163525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).