9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate

C36H31F3N6O5S — CID 86656900

About 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate (PubChem CID 86656900) has the molecular formula C36H31F3N6O5S and a molecular weight of 716.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 86656900
• Molecular Formula: C36H31F3N6O5S
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.20
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCNC(=O)OCC3c4ccccc4-c4ccccc43)ccc21
• InChI: InChI=1S/C36H31F3N6O5S/c1-45-30-13-10-21(18-29(30)42-33(45)44-34-43-28-12-11-22(19-31(28)51-34)50-36(37,38)39)32(46)40-14-16-48-17-15-41-35(47)49-20-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,18-19,27H,14-17,20H2,1H3,(H,40,46)(H,41,47)(H,42,43,44)
• InChIKey: IEETXZGYZIJGHN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate (CID 86656900) is 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCNC(=O)OCC3c4ccccc4-c4ccccc43)ccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is IEETXZGYZIJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N6O5S/c1-45-30-13-10-21(18-29(30)42-33(45)44-34-43-28-12-11-22(19-31(28)51-34)50-36(37,38)39)32(46)40-14-16-48-17-15-41-35(47)49-20-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,18-19,27H,14-17,20H2,1H3,(H,40,46)(H,41,47)(H,42,43,44).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 716.74 g/mol, XLogP of 7.11, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 86656900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).