2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole

C29H20FN4S+ — CID 169301073

IUPAC2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole
SMILES[C-]#[N+]c1ccc(-n2c(-c3cc4nc(-c5ccc(F)cc5)sc4cc3C)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C29H20FN4S/c1-18-16-27-24(32-28(35-27)19-8-10-20(30)11-9-19)17-23(18)29-33(3)25-6-4-5-7-26(25)34(29)22-14-12-21(31-2)13-15-22/h4-17H,1,3H3/q+1
InChIKeyIKASLOPYABWDLJ-UHFFFAOYSA-N
MW475.57 g/mol
LogP7.40
Rot. Bonds3

About 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole

2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole (PubChem CID 169301073) has the molecular formula C29H20FN4S+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole
PubChem CID169301073
Molecular FormulaC29H20FN4S+
Molecular Weight475.57 g/mol
Exact Mass475.14
IUPAC Name2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole
SMILES[C-]#[N+]c1ccc(-n2c(-c3cc4nc(-c5ccc(F)cc5)sc4cc3C)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C29H20FN4S/c1-18-16-27-24(32-28(35-27)19-8-10-20(30)11-9-19)17-23(18)29-33(3)25-6-4-5-7-26(25)34(29)22-14-12-21(31-2)13-15-22/h4-17H,1,3H3/q+1
InChIKeyIKASLOPYABWDLJ-UHFFFAOYSA-N
XLogP7.40
TPSA26.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
6-(5-Amino-1-methyl-1H-benzoimidazol-2-yl)-benzothiazol-2-ylamine
CID 656158
4-(1,3-benzothiazol-2-yl)-N-[[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157137
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
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
6-(1,3-benzothiazol-2-yl)-2-{(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenyl-1,3-dihydro-2H-1,3-benzimidazol-2-yliden]-1-propenyl}-1-ethyl-3-phenyl-3H-1,3-benzimidazol-1-ium
CID 5759702

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole (CID 169301073) is 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole is [C-]#[N+]c1ccc(-n2c(-c3cc4nc(-c5ccc(F)cc5)sc4cc3C)[n+](C)c3ccccc32)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole?
The InChIKey is IKASLOPYABWDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN4S/c1-18-16-27-24(32-28(35-27)19-8-10-20(30)11-9-19)17-23(18)29-33(3)25-6-4-5-7-26(25)34(29)22-14-12-21(31-2)13-15-22/h4-17H,1,3H3/q+1.
What are the key properties of 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole?
2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole has a molecular weight of 475.57 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[1-(4-isocyanophenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 169301073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).