2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine

C23H25BrN3S+ — CID 5217298

IUPAC2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine
SMILESCCN1CCSC1=CC=Cc1n(-c2ccc(Br)cc2)c2ccccc2[n+]1CC
InChIInChI=1S/C23H25BrN3S/c1-3-25-16-17-28-23(25)11-7-10-22-26(4-2)20-8-5-6-9-21(20)27(22)19-14-12-18(24)13-15-19/h5-15H,3-4,16-17H2,1-2H3/q+1
InChIKeyOPCUNLDIBDXTOR-UHFFFAOYSA-N
MW455.45 g/mol
LogP5.62
Rot. Bonds5

About 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine

2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine (PubChem CID 5217298) has the molecular formula C23H25BrN3S+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine
PubChem CID5217298
Molecular FormulaC23H25BrN3S+
Molecular Weight455.45 g/mol
Exact Mass454.09
IUPAC Name2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine
SMILESCCN1CCSC1=CC=Cc1n(-c2ccc(Br)cc2)c2ccccc2[n+]1CC
InChIInChI=1S/C23H25BrN3S/c1-3-25-16-17-28-23(25)11-7-10-22-26(4-2)20-8-5-6-9-21(20)27(22)19-14-12-18(24)13-15-19/h5-15H,3-4,16-17H2,1-2H3/q+1
InChIKeyOPCUNLDIBDXTOR-UHFFFAOYSA-N
XLogP5.62
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine 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-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
CID 135815816
2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 135882348
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
CID 135485842
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
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568635
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-hydroxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-5-ol
CID 10930505
3-(4-bromophenyl)-1,3-benzothiazol-2-one
CID 162440186
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
(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
CID 164820530

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine?
The IUPAC name of 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine (CID 5217298) is 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine.
What is the SMILES notation for 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine?
The canonical SMILES for 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine is CCN1CCSC1=CC=Cc1n(-c2ccc(Br)cc2)c2ccccc2[n+]1CC.
What is the InChIKey of 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine?
The InChIKey is OPCUNLDIBDXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN3S/c1-3-25-16-17-28-23(25)11-7-10-22-26(4-2)20-8-5-6-9-21(20)27(22)19-14-12-18(24)13-15-19/h5-15H,3-4,16-17H2,1-2H3/q+1.
What are the key properties of 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine?
2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine has a molecular weight of 455.45 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-bromophenyl)-3-ethylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-thiazolidine is sourced from PubChem (CID 5217298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).