3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one

C32H25F3N4O2S — CID 121484989

About 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one

3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one (PubChem CID 121484989) has the molecular formula C32H25F3N4O2S and a molecular weight of 586.64 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 121484989
• Molecular Formula: C32H25F3N4O2S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.17
• IUPAC Name: 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C1CC1c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C32H25F3N4O2S/c1-18-4-3-5-19(2)30(18)39-28(40)16-42-31(39)37-26-15-25(26)21-6-12-24-20(14-21)7-13-27-29(24)36-17-38(27)22-8-10-23(11-9-22)41-32(33,34)35/h3-14,17,25-26H,15-16H2,1-2H3/b37-31-
• InChIKey: QQBLCWFAYDLYJR-OXKNFPIISA-N
• XLogP: 7.69
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one (CID 121484989) is 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one is Cc1cccc(C)c1N1C(=O)CS/C1=N\C1CC1c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one?

The InChIKey is QQBLCWFAYDLYJR-OXKNFPIISA-N. The full InChI is InChI=1S/C32H25F3N4O2S/c1-18-4-3-5-19(2)30(18)39-28(40)16-42-31(39)37-26-15-25(26)21-6-12-24-20(14-21)7-13-27-29(24)36-17-38(27)22-8-10-23(11-9-22)41-32(33,34)35/h3-14,17,25-26H,15-16H2,1-2H3/b37-31-.

What are the key properties of 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one?

3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one has a molecular weight of 586.64 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-2-[2-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]cyclopropyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 121484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).