1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea

C30H27F3N6O2S2 — CID 147503742

About 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea

1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (PubChem CID 147503742) has the molecular formula C30H27F3N6O2S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• PubChem CID: 147503742
• Molecular Formula: C30H27F3N6O2S2
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.16
• IUPAC Name: 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• SMILES: CCc1cc(C)ccc1N1C(=O)CSC1=NC(=S)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H27F3N6O2S2/c1-3-21-16-19(2)4-13-25(21)39-26(40)17-43-29(39)36-28(42)34-15-14-20-5-7-22(8-6-20)27-35-18-38(37-27)23-9-11-24(12-10-23)41-30(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,34,42)
• InChIKey: FHXWGVOXWUESPR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	6.26
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-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (CID 147503742) is 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

What is the SMILES notation for 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea?

The canonical SMILES for 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is CCc1cc(C)ccc1N1C(=O)CSC1=NC(=S)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is FHXWGVOXWUESPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S2/c1-3-21-16-19(2)4-13-25(21)39-26(40)17-43-29(39)36-28(42)34-15-14-20-5-7-22(8-6-20)27-35-18-38(37-27)23-9-11-24(12-10-23)41-30(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,34,42).

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

1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea has a molecular weight of 624.71 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethyl-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 147503742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).