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

C44H39N6O3S3+ — CID 136568748

IUPAC3-[(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
SMILESCCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(CCCS(=O)(=O)O)c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C44H38N6O3S3/c1-3-47-35-24-22-30(43-45-33-16-8-10-18-39(33)54-43)28-37(35)49(26-13-27-56(51,52)53)41(47)20-12-21-42-48(4-2)38-29-31(44-46-34-17-9-11-19-40(34)55-44)23-25-36(38)50(42)32-14-6-5-7-15-32/h5-12,14-25,28-29H,3-4,13,26-27H2,1-2H3/p+1
InChIKeyWLBUPGMJKKTJLU-UHFFFAOYSA-O
MW796.04 g/mol
LogP9.97
Rot. Bonds11

About 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

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 (PubChem CID 136568748) has the molecular formula C44H39N6O3S3+ and a molecular weight of 796.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID136568748
Molecular FormulaC44H39N6O3S3+
Molecular Weight796.04 g/mol
Exact Mass795.22
IUPAC Name3-[(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
SMILESCCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(CCCS(=O)(=O)O)c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C44H38N6O3S3/c1-3-47-35-24-22-30(43-45-33-16-8-10-18-39(33)54-43)28-37(35)49(26-13-27-56(51,52)53)41(47)20-12-21-42-48(4-2)38-29-31(44-46-34-17-9-11-19-40(34)55-44)23-25-36(38)50(42)32-14-6-5-7-15-32/h5-12,14-25,28-29H,3-4,13,26-27H2,1-2H3/p+1
InChIKeyWLBUPGMJKKTJLU-UHFFFAOYSA-O
XLogP9.97
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.04
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-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 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

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-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
CID 51349824
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
3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136568738
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
3-[3-ethyl-2-[(E,3Z)-3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 17387000
3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
CID 76840175
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 59937539
3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919373
3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 22895920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)N(CCCS(=O)(=O)O)c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 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?
The InChIKey is WLBUPGMJKKTJLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H38N6O3S3/c1-3-47-35-24-22-30(43-45-33-16-8-10-18-39(33)54-43)28-37(35)49(26-13-27-56(51,52)53)41(47)20-12-21-42-48(4-2)38-29-31(44-46-34-17-9-11-19-40(34)55-44)23-25-36(38)50(42)32-14-6-5-7-15-32/h5-12,14-25,28-29H,3-4,13,26-27H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 796.04 g/mol, XLogP of 9.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136568748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).