[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate

C26H20F3N3O4S2 — CID 58156217

IUPAC[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(=O)(=O)C(F)(F)F)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C26H20F3N3O4S2/c1-13-8-18(36-38(34,35)26(27,28)29)9-14(2)24(13)25-31-19-6-5-17(12-20(19)32-25)22(33)11-16-4-7-23-21(10-16)30-15(3)37-23/h4-10,12H,11H2,1-3H3,(H,31,32)
InChIKeyRBVZYJVYLKTHCG-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.42
Rot. Bonds6

About [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 58156217) has the molecular formula C26H20F3N3O4S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID58156217
Molecular FormulaC26H20F3N3O4S2
Molecular Weight559.59 g/mol
Exact Mass559.08
IUPAC Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(=O)(=O)C(F)(F)F)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C26H20F3N3O4S2/c1-13-8-18(36-38(34,35)26(27,28)29)9-14(2)24(13)25-31-19-6-5-17(12-20(19)32-25)22(33)11-16-4-7-23-21(10-16)30-15(3)37-23/h4-10,12H,11H2,1-3H3,(H,31,32)
InChIKeyRBVZYJVYLKTHCG-UHFFFAOYSA-N
XLogP6.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
CID 58156301
[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
CID 87217601
[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
CID 87217703
[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
CID 87217704
[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate;methanesulfonic acid;2-methyl-1,3-benzothiazol-5-amine
CID 177715373
[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate
CID 58156101
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate
CID 58156134
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide
CID 58156153
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate
CID 58156177
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid
CID 58156182
ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate
CID 58156269
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide
CID 58156278

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate (CID 58156217) is [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(=O)(=O)C(F)(F)F)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RBVZYJVYLKTHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4S2/c1-13-8-18(36-38(34,35)26(27,28)29)9-14(2)24(13)25-31-19-6-5-17(12-20(19)32-25)22(33)11-16-4-7-23-21(10-16)30-15(3)37-23/h4-10,12H,11H2,1-3H3,(H,31,32).
What are the key properties of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 559.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58156217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).