3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine

C30H23F3N6OS — CID 121484980

About 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine

3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine (PubChem CID 121484980) has the molecular formula C30H23F3N6OS and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine
• PubChem CID: 121484980
• Molecular Formula: C30H23F3N6OS
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine
• SMILES: [H]/N=C1\CS/C(=N\N=C\c2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)c2)N1c1c(C)cccc1C
• InChI: InChI=1S/C30H23F3N6OS/c1-18-4-3-5-19(2)28(18)39-26(34)16-41-29(39)37-36-15-20-6-12-24-21(14-20)7-13-25-27(24)35-17-38(25)22-8-10-23(11-9-22)40-30(31,32)33/h3-15,17,34H,16H2,1-2H3/b34-26+,36-15+,37-29-
• InChIKey: YTBMLJCTCUAREA-LIDYBCIYSA-N
• XLogP: 7.61
• TPSA: 78.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine?

The IUPAC name of 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine (CID 121484980) is 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine?

The canonical SMILES for 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine is [H]/N=C1\CS/C(=N\N=C\c2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)c2)N1c1c(C)cccc1C.

What is the InChIKey of 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine?

The InChIKey is YTBMLJCTCUAREA-LIDYBCIYSA-N. The full InChI is InChI=1S/C30H23F3N6OS/c1-18-4-3-5-19(2)28(18)39-26(34)16-41-29(39)37-36-15-20-6-12-24-21(14-20)7-13-25-27(24)35-17-38(25)22-8-10-23(11-9-22)40-30(31,32)33/h3-15,17,34H,16H2,1-2H3/b34-26+,36-15+,37-29-.

What are the key properties of 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine?

3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine has a molecular weight of 572.62 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-2-N-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidine-2,4-diimine is sourced from PubChem (CID 121484980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).