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

C25H19F3N4O4S2 — CID 87217703

IUPAC[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OS(=O)(=O)C(F)(F)F)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C25H19F3N4O4S2/c1-12-8-17(36-38(34,35)25(26,27)28)9-13(2)22(12)23-31-18-6-4-15(10-19(18)32-23)24(33)30-16-5-7-21-20(11-16)29-14(3)37-21/h4-11H,1-3H3,(H,30,33)(H,31,32)
InChIKeyCQPXYNMEHWQRDC-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.25
Rot. Bonds5

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

[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87217703) has the molecular formula C25H19F3N4O4S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID87217703
Molecular FormulaC25H19F3N4O4S2
Molecular Weight560.58 g/mol
Exact Mass560.08
IUPAC Name[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OS(=O)(=O)C(F)(F)F)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C25H19F3N4O4S2/c1-12-8-17(36-38(34,35)25(26,27)28)9-13(2)22(12)23-31-18-6-4-15(10-19(18)32-23)24(33)30-16-5-7-21-20(11-16)29-14(3)37-21/h4-11H,1-3H3,(H,30,33)(H,31,32)
InChIKeyCQPXYNMEHWQRDC-UHFFFAOYSA-N
XLogP6.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
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 [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate (CID 87217703) is [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate is Cc1nc2cc(NC(=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-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CQPXYNMEHWQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S2/c1-12-8-17(36-38(34,35)25(26,27)28)9-13(2)22(12)23-31-18-6-4-15(10-19(18)32-23)24(33)30-16-5-7-21-20(11-16)29-14(3)37-21/h4-11H,1-3H3,(H,30,33)(H,31,32).
What are the key properties of [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 560.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[6-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87217703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).