2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole

C30H24N3S+ — CID 51349824

IUPAC2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
SMILESCC[n+]1c(/C=C/c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C30H24N3S/c1-2-32-27-21-23(30-31-25-15-9-10-16-28(25)34-30)18-19-26(27)33(24-13-7-4-8-14-24)29(32)20-17-22-11-5-3-6-12-22/h3-21H,2H2,1H3/q+1/b20-17+
InChIKeyHBGOJTKLUXCSBF-LVZFUZTISA-N
MW458.61 g/mol
LogP7.39
Rot. Bonds5

About 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole

2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole (PubChem CID 51349824) has the molecular formula C30H24N3S+ and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
PubChem CID51349824
Molecular FormulaC30H24N3S+
Molecular Weight458.61 g/mol
Exact Mass458.17
IUPAC Name2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
SMILESCC[n+]1c(/C=C/c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C30H24N3S/c1-2-32-27-21-23(30-31-25-15-9-10-16-28(25)34-30)18-19-26(27)33(24-13-7-4-8-14-24)29(32)20-17-22-11-5-3-6-12-22/h3-21H,2H2,1H3/q+1/b20-17+
InChIKeyHBGOJTKLUXCSBF-LVZFUZTISA-N
XLogP7.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 57.39
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

N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine
CID 23748711
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51350101
2-[1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-5-yl]-1,3-benzothiazole
CID 51350635
3-[(2E)-6-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 136568748
2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
CID 4117651
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
N-[(E)-2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51349692
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568734
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
CID 175666510
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole (CID 51349824) is 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole is CC[n+]1c(/C=C/c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole?
The InChIKey is HBGOJTKLUXCSBF-LVZFUZTISA-N. The full InChI is InChI=1S/C30H24N3S/c1-2-32-27-21-23(30-31-25-15-9-10-16-28(25)34-30)18-19-26(27)33(24-13-7-4-8-14-24)29(32)20-17-22-11-5-3-6-12-22/h3-21H,2H2,1H3/q+1/b20-17+.
What are the key properties of 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole?
2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole has a molecular weight of 458.61 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 51349824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).