2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide

C22H23BrN2OS2 — CID 53424074

IUPAC2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
SMILESCCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CCO)Sc2ccccc21.[Br-]
InChIInChI=1S/C22H23N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyHENRQSDRRJLACL-UHFFFAOYSA-M
MW475.48 g/mol
LogP2.06
Rot. Bonds5

About 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide

2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide (PubChem CID 53424074) has the molecular formula C22H23BrN2OS2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide.

Molecular Properties

Compound Name2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
PubChem CID53424074
Molecular FormulaC22H23BrN2OS2
Molecular Weight475.48 g/mol
Exact Mass474.04
IUPAC Name2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
SMILESCCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CCO)Sc2ccccc21.[Br-]
InChIInChI=1S/C22H23N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyHENRQSDRRJLACL-UHFFFAOYSA-M
XLogP2.06
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;ethyl sulfate
CID 5484836
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 54249752
3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3720807
N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 164512030
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
CID 58708551
2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide
CID 57349358
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099
trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 58716187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide?
The IUPAC name of 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide (CID 53424074) is 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide.
What is the SMILES notation for 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide?
The canonical SMILES for 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide is CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CCO)Sc2ccccc21.[Br-].
What is the InChIKey of 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide?
The InChIKey is HENRQSDRRJLACL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2OS2.BrH/c1-3-23-17-8-4-6-10-19(17)26-21(23)14-16(2)15-22-24(12-13-25)18-9-5-7-11-20(18)27-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide?
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide has a molecular weight of 475.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide is sourced from PubChem (CID 53424074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).