3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

C20H23N2S+ — CID 3995731

IUPAC3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2cccc[n+]2C)Sc2cc(C)c(C)cc21
InChIInChI=1S/C20H23N2S/c1-5-22-18-13-15(2)16(3)14-19(18)23-20(22)11-8-10-17-9-6-7-12-21(17)4/h6-14H,5H2,1-4H3/q+1
InChIKeyBTKZDEXLGRNRLE-UHFFFAOYSA-N
MW323.49 g/mol
LogP4.61
Rot. Bonds3

About 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 3995731) has the molecular formula C20H23N2S+ and a molecular weight of 323.49 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
PubChem CID3995731
Molecular FormulaC20H23N2S+
Molecular Weight323.49 g/mol
Exact Mass323.16
IUPAC Name3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCCN1C(=CC=Cc2cccc[n+]2C)Sc2cc(C)c(C)cc21
InChIInChI=1S/C20H23N2S/c1-5-22-18-13-15(2)16(3)14-19(18)23-20(22)11-8-10-17-9-6-7-12-21(17)4/h6-14H,5H2,1-4H3/q+1
InChIKeyBTKZDEXLGRNRLE-UHFFFAOYSA-N
XLogP4.61
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
CID 4150465
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
(2Z)-5-chloro-3-ethyl-6-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134118902
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
CID 174145776
3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide
CID 157096199
(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine
CID 46500787
(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
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
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
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (CID 3995731) is 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is CCN1C(=CC=Cc2cccc[n+]2C)Sc2cc(C)c(C)cc21.
What is the InChIKey of 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is BTKZDEXLGRNRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2S/c1-5-22-18-13-15(2)16(3)14-19(18)23-20(22)11-8-10-17-9-6-7-12-21(17)4/h6-14H,5H2,1-4H3/q+1.
What are the key properties of 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 323.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 3995731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).