1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium

C23H23N2S2+ — CID 4294456

IUPAC1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1C(=Cc2sc3c([n+]2CC)-c2ccsc2CC3)C=Cc2ccccc21
InChIInChI=1S/C23H23N2S2/c1-3-24-17(10-9-16-7-5-6-8-19(16)24)15-22-25(4-2)23-18-13-14-26-20(18)11-12-21(23)27-22/h5-10,13-15H,3-4,11-12H2,1-2H3/q+1
InChIKeyVKNRCZGMPNSZKI-UHFFFAOYSA-N
MW391.59 g/mol
LogP5.78
Rot. Bonds3

About 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium

1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium (PubChem CID 4294456) has the molecular formula C23H23N2S2+ and a molecular weight of 391.59 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
PubChem CID4294456
Molecular FormulaC23H23N2S2+
Molecular Weight391.59 g/mol
Exact Mass391.13
IUPAC Name1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
SMILESCCN1C(=Cc2sc3c([n+]2CC)-c2ccsc2CC3)C=Cc2ccccc21
InChIInChI=1S/C23H23N2S2/c1-3-24-17(10-9-16-7-5-6-8-19(16)24)15-22-25(4-2)23-18-13-14-26-20(18)11-12-21(23)27-22/h5-10,13-15H,3-4,11-12H2,1-2H3/q+1
InChIKeyVKNRCZGMPNSZKI-UHFFFAOYSA-N
XLogP5.78
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium with MolForge

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Related Compounds

2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate
CID 166851973
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(2Z,5Z)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 10505472
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium (CID 4294456) is 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium is CCN1C(=Cc2sc3c([n+]2CC)-c2ccsc2CC3)C=Cc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium?
The InChIKey is VKNRCZGMPNSZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S2/c1-3-24-17(10-9-16-7-5-6-8-19(16)24)15-22-25(4-2)23-18-13-14-26-20(18)11-12-21(23)27-22/h5-10,13-15H,3-4,11-12H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium?
1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium has a molecular weight of 391.59 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 4294456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).