3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate

C21H24N2O4S3 — CID 75627980

IUPAC3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
SMILESCCN1C(=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H19N2S2.C2H6O4S/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;1-2-6-7(3,4)5/h5-13H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNLGSCOPBXPXNRT-UHFFFAOYSA-M
MW464.63 g/mol
LogP4.62
Rot. Bonds5

About 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate

3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate (PubChem CID 75627980) has the molecular formula C21H24N2O4S3 and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
PubChem CID75627980
Molecular FormulaC21H24N2O4S3
Molecular Weight464.63 g/mol
Exact Mass464.09
IUPAC Name3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
SMILESCCN1C(=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C19H19N2S2.C2H6O4S/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;1-2-6-7(3,4)5/h5-13H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNLGSCOPBXPXNRT-UHFFFAOYSA-M
XLogP4.62
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
(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
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
CID 10984469
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 13008044
3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
CID 45026250
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate?
The IUPAC name of 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate (CID 75627980) is 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate.
What is the SMILES notation for 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate?
The canonical SMILES for 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate is CCN1C(=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate?
The InChIKey is NLGSCOPBXPXNRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2S2.C2H6O4S/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19;1-2-6-7(3,4)5/h5-13H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate?
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate has a molecular weight of 464.63 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate is sourced from PubChem (CID 75627980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).