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

C30H22F3N5O2S — CID 121484987

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

2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 121484987) has the molecular formula C30H22F3N5O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one
• PubChem CID: 121484987
• Molecular Formula: C30H22F3N5O2S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(C)c1/N=C1\SCC(=O)N1/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C30H22F3N5O2S/c1-18-4-3-5-19(2)27(18)36-29-38(26(39)16-41-29)35-15-20-6-12-24-21(14-20)7-13-25-28(24)34-17-37(25)22-8-10-23(11-9-22)40-30(31,32)33/h3-15,17H,16H2,1-2H3/b35-15+,36-29-
• InChIKey: YIXOAQZNMGBBRV-YRPVRXMJSA-N
• XLogP: 7.29
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one (CID 121484987) is 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one is Cc1cccc(C)c1/N=C1\SCC(=O)N1/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is YIXOAQZNMGBBRV-YRPVRXMJSA-N. The full InChI is InChI=1S/C30H22F3N5O2S/c1-18-4-3-5-19(2)27(18)36-29-38(26(39)16-41-29)35-15-20-6-12-24-21(14-20)7-13-25-28(24)34-17-37(25)22-8-10-23(11-9-22)40-30(31,32)33/h3-15,17H,16H2,1-2H3/b35-15+,36-29-.

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

2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 573.60 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)imino-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 121484987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).