5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid

C24H22F3N5O3S — CID 71208508

IUPAC5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid
SMILESCOCCn1c(-c2cn(C)c(-c3ccc4scnc4c3)n2)nc2ccc(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5OS.C2HF3O2/c1-14-4-6-16-19(10-14)27(8-9-28-3)22(24-16)18-12-26(2)21(25-18)15-5-7-20-17(11-15)23-13-29-20;3-2(4,5)1(6)7/h4-7,10-13H,8-9H2,1-3H3;(H,6,7)
InChIKeyVUYZFFZJDCVMFJ-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.30
Rot. Bonds5

About 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid

5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid (PubChem CID 71208508) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid
PubChem CID71208508
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid
SMILESCOCCn1c(-c2cn(C)c(-c3ccc4scnc4c3)n2)nc2ccc(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5OS.C2HF3O2/c1-14-4-6-16-19(10-14)27(8-9-28-3)22(24-16)18-12-26(2)21(25-18)15-5-7-20-17(11-15)23-13-29-20;3-2(4,5)1(6)7/h4-7,10-13H,8-9H2,1-3H3;(H,6,7)
InChIKeyVUYZFFZJDCVMFJ-UHFFFAOYSA-N
XLogP5.30
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid (CID 71208508) is 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid is COCCn1c(-c2cn(C)c(-c3ccc4scnc4c3)n2)nc2ccc(C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The InChIKey is VUYZFFZJDCVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS.C2HF3O2/c1-14-4-6-16-19(10-14)27(8-9-28-3)22(24-16)18-12-26(2)21(25-18)15-5-7-20-17(11-15)23-13-29-20;3-2(4,5)1(6)7/h4-7,10-13H,8-9H2,1-3H3;(H,6,7).
What are the key properties of 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid has a molecular weight of 517.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71208508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).