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

C21H23IN2S2 — CID 159299617

IUPAC3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=CC=CC2Sc3ccccc3[NH+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C21H22N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15,20H,3-4H2,1-2H3;1H
InChIKeyILGKZRNDJFVKBZ-UHFFFAOYSA-N
MW494.47 g/mol
LogP1.69
Rot. Bonds4

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

3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide (PubChem CID 159299617) has the molecular formula C21H23IN2S2 and a molecular weight of 494.47 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
PubChem CID159299617
Molecular FormulaC21H23IN2S2
Molecular Weight494.47 g/mol
Exact Mass494.03
IUPAC Name3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=CC=CC2Sc3ccccc3[NH+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C21H22N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15,20H,3-4H2,1-2H3;1H
InChIKeyILGKZRNDJFVKBZ-UHFFFAOYSA-N
XLogP1.69
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide (CID 159299617) is 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide is CCN1C(=CC=CC2Sc3ccccc3[NH+]2CC)Sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
The InChIKey is ILGKZRNDJFVKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15,20H,3-4H2,1-2H3;1H.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide?
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide has a molecular weight of 494.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 159299617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).