2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole

C47H37N6S2+ — CID 3116941

IUPAC2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C47H37N6S2/c1-3-50-40-30-32(46-48-36-20-11-13-22-42(36)54-46)26-28-38(40)52(34-16-7-5-8-17-34)44(50)24-15-25-45-51(4-2)41-31-33(47-49-37-21-12-14-23-43(37)55-47)27-29-39(41)53(45)35-18-9-6-10-19-35/h5-31H,3-4H2,1-2H3/q+1
InChIKeyXSBFPUVILZTRSY-UHFFFAOYSA-N
MW749.99 g/mol
LogP12.02
Rot. Bonds8

About 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole

2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole (PubChem CID 3116941) has the molecular formula C47H37N6S2+ and a molecular weight of 749.99 g/mol. Its IUPAC name is 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole
PubChem CID3116941
Molecular FormulaC47H37N6S2+
Molecular Weight749.99 g/mol
Exact Mass749.25
IUPAC Name2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C47H37N6S2/c1-3-50-40-30-32(46-48-36-20-11-13-22-42(36)54-46)26-28-38(40)52(34-16-7-5-8-17-34)44(50)24-15-25-45-51(4-2)41-31-33(47-49-37-21-12-14-23-43(37)55-47)27-29-39(41)53(45)35-18-9-6-10-19-35/h5-31H,3-4H2,1-2H3/q+1
InChIKeyXSBFPUVILZTRSY-UHFFFAOYSA-N
XLogP12.02
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.99
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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
2-{1-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-pyrrolidin-2-yl}-1-(4-methyl-benzyl)-5-trifluoromethyl-1H-benzoimidazole
CID 23724140
2-[4-[(1-Methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 46225336
2-[1-[(1-Methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 46225582
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
1-(4-Methyl-benzyl)-2-[1-(4-methyl-thiazol-2-yl)-pyrrolidin-2-yl]-5-trifluoromethyl-1H-benzoimidazole
CID 24793734
2-[4-[5-(5-Carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide
CID 164609641
3-ethyl-2-[(E)-2-[9-(4-imidazol-1-ylbutyl)carbazol-3-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 168284131
2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole
CID 164517178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole (CID 3116941) is 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole is CCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole?
The InChIKey is XSBFPUVILZTRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N6S2/c1-3-50-40-30-32(46-48-36-20-11-13-22-42(36)54-46)26-28-38(40)52(34-16-7-5-8-17-34)44(50)24-15-25-45-51(4-2)41-31-33(47-49-37-21-12-14-23-43(37)55-47)27-29-39(41)53(45)35-18-9-6-10-19-35/h5-31H,3-4H2,1-2H3/q+1.
What are the key properties of 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole?
2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole has a molecular weight of 749.99 g/mol, XLogP of 12.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 3116941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).