1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium

C21H19N2S3+ — CID 22332363

IUPAC1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/c2sc3ccc4sccc4c3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C21H19N2S3/c1-3-22-15-7-5-6-8-17(15)25-19(22)13-20-23(4-2)21-14-11-12-24-16(14)9-10-18(21)26-20/h5-13H,3-4H2,1-2H3/q+1
InChIKeyWEEPMVCFJSXJCW-UHFFFAOYSA-N
MW395.60 g/mol
LogP6.35
Rot. Bonds3

About 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium

1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium (PubChem CID 22332363) has the molecular formula C21H19N2S3+ and a molecular weight of 395.60 g/mol. Its IUPAC name is 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium
PubChem CID22332363
Molecular FormulaC21H19N2S3+
Molecular Weight395.60 g/mol
Exact Mass395.07
IUPAC Name1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/c2sc3ccc4sccc4c3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C21H19N2S3/c1-3-22-15-7-5-6-8-17(15)25-19(22)13-20-23(4-2)21-14-11-12-24-16(14)9-10-18(21)26-20/h5-13H,3-4H2,1-2H3/q+1
InChIKeyWEEPMVCFJSXJCW-UHFFFAOYSA-N
XLogP6.35
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
CID 75627980
(2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole
CID 21427904
1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11235829
(5Z)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 15962476
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
1-ethyl-2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium
CID 169309062
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium
CID 4252022
1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide
CID 45026349
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium (CID 22332363) is 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium is CCN1/C(=C/c2sc3ccc4sccc4c3[n+]2CC)Sc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium?
The InChIKey is WEEPMVCFJSXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2S3/c1-3-22-15-7-5-6-8-17(15)25-19(22)13-20-23(4-2)21-14-11-12-24-16(14)9-10-18(21)26-20/h5-13H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium?
1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium has a molecular weight of 395.60 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 22332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).