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

C28H29FN3S+ — CID 169301049

IUPAC6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole
SMILESCc1cc2nc(F)sc2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C28H29FN3S/c1-16(2)19-10-9-11-20(17(3)4)26(19)32-24-13-8-7-12-23(24)31(6)27(32)21-15-25-22(14-18(21)5)30-28(29)33-25/h7-17H,1-6H3/q+1
InChIKeySVEYXOSTJMTNNP-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.43
Rot. Bonds4

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

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole (PubChem CID 169301049) has the molecular formula C28H29FN3S+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole
PubChem CID169301049
Molecular FormulaC28H29FN3S+
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole
SMILESCc1cc2nc(F)sc2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C28H29FN3S/c1-16(2)19-10-9-11-20(17(3)4)26(19)32-24-13-8-7-12-23(24)31(6)27(32)21-15-25-22(14-18(21)5)30-28(29)33-25/h7-17H,1-6H3/q+1
InChIKeySVEYXOSTJMTNNP-UHFFFAOYSA-N
XLogP7.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
Benzimidazo[2,1-b][1,3]benzothiazole-2,3-dicarbonitrile
CID 752479
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350100
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350102
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350104
US9884868, Example 55''
CID 122510486
3-ethyl-2-[(E)-2-[9-(4-imidazol-1-ylbutyl)carbazol-3-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 168284131
N-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2835808
2-(2-methyl-1-phenyl-1H-benzimidazol-5-yl)-1,3-benzothiazole
CID 775694
2-(2-Thienyl)-1-methylphenanthro[9,10-d]imidazole
CID 879984
N-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 46852558

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole?
The IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole (CID 169301049) is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole?
The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole is Cc1cc2nc(F)sc2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole?
The InChIKey is SVEYXOSTJMTNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN3S/c1-16(2)19-10-9-11-20(17(3)4)26(19)32-24-13-8-7-12-23(24)31(6)27(32)21-15-25-22(14-18(21)5)30-28(29)33-25/h7-17H,1-6H3/q+1.
What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole?
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole has a molecular weight of 458.63 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 169301049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).