2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole

C34H32F2N3S+ — CID 170291439

About 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole

2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole (PubChem CID 170291439) has the molecular formula C34H32F2N3S+ and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole
• PubChem CID: 170291439
• Molecular Formula: C34H32F2N3S+
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole
• SMILES: Cc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)ccc2nc(-c3cc(F)cc(F)c3)sc12
• InChI: InChI=1S/C34H32F2N3S/c1-19(2)25-10-9-11-26(20(3)4)31(25)39-30-13-8-7-12-29(30)38(6)34(39)27-14-15-28-32(21(27)5)40-33(37-28)22-16-23(35)18-24(36)17-22/h7-20H,1-6H3/q+1
• InChIKey: XGCYQJHEOHFBGP-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole?

The IUPAC name of 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole (CID 170291439) is 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole?

The canonical SMILES for 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole is Cc1c(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)ccc2nc(-c3cc(F)cc(F)c3)sc12.

What is the InChIKey of 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole?

The InChIKey is XGCYQJHEOHFBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N3S/c1-19(2)25-10-9-11-26(20(3)4)31(25)39-30-13-8-7-12-29(30)38(6)34(39)27-14-15-28-32(21(27)5)40-33(37-28)22-16-23(35)18-24(36)17-22/h7-20H,1-6H3/q+1.

What are the key properties of 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole?

2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole has a molecular weight of 552.71 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 170291439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).