[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

C25H19F3N4O4S2 — CID 87217704

IUPAC[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1nc2ccc(C(=O)N(C)c3ccc4scnc4c3)cc2[nH]1
InChIInChI=1S/C25H19F3N4O4S2/c1-13-8-17(36-38(34,35)25(26,27)28)9-14(2)22(13)23-30-18-6-4-15(10-19(18)31-23)24(33)32(3)16-5-7-21-20(11-16)29-12-37-21/h4-12H,1-3H3,(H,30,31)
InChIKeyIQYMJFXGSWXTDM-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.96
Rot. Bonds5

About [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate

[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 87217704) has the molecular formula C25H19F3N4O4S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID87217704
Molecular FormulaC25H19F3N4O4S2
Molecular Weight560.58 g/mol
Exact Mass560.08
IUPAC Name[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1nc2ccc(C(=O)N(C)c3ccc4scnc4c3)cc2[nH]1
InChIInChI=1S/C25H19F3N4O4S2/c1-13-8-17(36-38(34,35)25(26,27)28)9-14(2)22(13)23-30-18-6-4-15(10-19(18)31-23)24(33)32(3)16-5-7-21-20(11-16)29-12-37-21/h4-12H,1-3H3,(H,30,31)
InChIKeyIQYMJFXGSWXTDM-UHFFFAOYSA-N
XLogP5.96
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate (CID 87217704) is [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1-c1nc2ccc(C(=O)N(C)c3ccc4scnc4c3)cc2[nH]1.
What is the InChIKey of [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is IQYMJFXGSWXTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S2/c1-13-8-17(36-38(34,35)25(26,27)28)9-14(2)22(13)23-30-18-6-4-15(10-19(18)31-23)24(33)32(3)16-5-7-21-20(11-16)29-12-37-21/h4-12H,1-3H3,(H,30,31).
What are the key properties of [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate?
[4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 560.58 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[1,3-benzothiazol-5-yl(methyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87217704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).