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

C26H25N2S2+ — CID 58637899

IUPAC1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2cc(C)ccc21
InChIInChI=1S/C26H25N2S2/c1-4-27-21-15-13-18(3)17-23(21)30-24(27)11-8-12-25-28(5-2)26-20-10-7-6-9-19(20)14-16-22(26)29-25/h6-17H,4-5H2,1-3H3/q+1
InChIKeyAUDQIGKICRSDMI-UHFFFAOYSA-N
MW429.63 g/mol
LogP7.16
Rot. Bonds4

About 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

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 (PubChem CID 58637899) has the molecular formula C26H25N2S2+ and a molecular weight of 429.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
PubChem CID58637899
Molecular FormulaC26H25N2S2+
Molecular Weight429.63 g/mol
Exact Mass429.15
IUPAC Name1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
SMILESCCN1/C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2cc(C)ccc21
InChIInChI=1S/C26H25N2S2/c1-4-27-21-15-13-18(3)17-23(21)30-24(27)11-8-12-25-28(5-2)26-20-10-7-6-9-19(20)14-16-22(26)29-25/h6-17H,4-5H2,1-3H3/q+1
InChIKeyAUDQIGKICRSDMI-UHFFFAOYSA-N
XLogP7.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 57.16
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'}

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Related Compounds

(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
CID 171377134
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
2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium
CID 177466797
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
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-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
CID 123271219
2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
CID 75611665
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
2-[(2E)-3-ethyl-2-[(E)-3-[3-ethyl-6-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]ethanol
CID 6167527
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2cc(C)ccc21.
What is the InChIKey of 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?
The InChIKey is AUDQIGKICRSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S2/c1-4-27-21-15-13-18(3)17-23(21)30-24(27)11-8-12-25-28(5-2)26-20-10-7-6-9-19(20)14-16-22(26)29-25/h6-17H,4-5H2,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 429.63 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58637899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).