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

C29H25F3N6O2S2 — CID 154023062

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

1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (PubChem CID 154023062) has the molecular formula C29H25F3N6O2S2 and a molecular weight of 610.69 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• PubChem CID: 154023062
• Molecular Formula: C29H25F3N6O2S2
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.14
• IUPAC Name: 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• SMILES: CCc1ccccc1N1C(=O)CSC1=NC(=S)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C29H25F3N6O2S2/c1-2-20-7-3-4-9-24(20)38-25(39)17-42-28(38)35-27(41)33-15-14-19-6-5-8-21(16-19)26-34-18-37(36-26)22-10-12-23(13-11-22)40-29(30,31)32/h3-13,16,18H,2,14-15,17H2,1H3,(H,33,41)
• InChIKey: DHKONDPTBHEPCI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	5.95
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-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (CID 154023062) is 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is CCc1ccccc1N1C(=O)CSC1=NC(=S)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is DHKONDPTBHEPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2S2/c1-2-20-7-3-4-9-24(20)38-25(39)17-42-28(38)35-27(41)33-15-14-19-6-5-8-21(16-19)26-34-18-37(36-26)22-10-12-23(13-11-22)40-29(30,31)32/h3-13,16,18H,2,14-15,17H2,1H3,(H,33,41).

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

1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea has a molecular weight of 610.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 154023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).