3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate

C43H36N6O5S2 — CID 6147074

IUPAC3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate
SMILESCC[n+]1c(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)n(C)c2cc(Oc3nc4ccccc4s3)ccc21
InChIInChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3
InChIKeyAAUKRRWSBPSQDE-UHFFFAOYSA-N
MW780.93 g/mol
LogP9.14
Rot. Bonds11

About 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate (PubChem CID 6147074) has the molecular formula C43H36N6O5S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate
PubChem CID6147074
Molecular FormulaC43H36N6O5S2
Molecular Weight780.93 g/mol
Exact Mass780.22
IUPAC Name3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate
SMILESCC[n+]1c(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)n(C)c2cc(Oc3nc4ccccc4s3)ccc21
InChIInChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3
InChIKeyAAUKRRWSBPSQDE-UHFFFAOYSA-N
XLogP9.14
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-[5-(1,3-Benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
CID 4549743
2-[2-Methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 49821533
5-(Benzoxazol-2-yl)-2-(thiophen-2-yl)-1-(tetrahydropyran-4-yl)benzimidazole
CID 67498280
2-[2-(2-Methylsulfonylethyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
CID 67499385
1-[2-[3-[5-(1,3-Benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone
CID 72398095
2-[4-(Benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 118532641
1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone
CID 136091930
3-[2-[(Z,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136091932
1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate
CID 136568744
2-[3-[6-[[4-[3-[6-[[4-[3-(1,3-Benzoxazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1-methylbenzimidazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507099
8-[2-([1]Benzofuro[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-11-[5-[11-(1-methylbenzimidazol-2-yl)-[1]benzofuro[3,2-b]carbazol-8-yl]-1,3-benzoxazol-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 146407252
2-[6-(1,3-Benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
CID 155366202

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate (CID 6147074) is 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate is CC[n+]1c(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)n(C)c2cc(Oc3nc4ccccc4s3)ccc21.
What is the InChIKey of 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate?
The InChIKey is AAUKRRWSBPSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3.
What are the key properties of 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate?
3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 780.93 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 6147074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).