7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate

C17H18N2O6S2 — CID 158428537

IUPAC7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
SMILESCN1C(=Cc2cccc[n+]2C)Sc2cc3c(cc21)OCO3.COS(=O)(=O)[O-]
InChIInChI=1S/C16H15N2O2S.CH4O4S/c1-17-6-4-3-5-11(17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16;1-5-6(2,3)4/h3-9H,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHBJBEMGYEVIEBO-UHFFFAOYSA-M
MW410.47 g/mol
LogP1.87
Rot. Bonds2

About 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate

7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate (PubChem CID 158428537) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate.

Molecular Properties

Compound Name7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
PubChem CID158428537
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
SMILESCN1C(=Cc2cccc[n+]2C)Sc2cc3c(cc21)OCO3.COS(=O)(=O)[O-]
InChIInChI=1S/C16H15N2O2S.CH4O4S/c1-17-6-4-3-5-11(17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16;1-5-6(2,3)4/h3-9H,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHBJBEMGYEVIEBO-UHFFFAOYSA-M
XLogP1.87
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 75984173
(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 53233192
(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
CID 134100975
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
7-methyl-6-[2-methyl-3-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-6-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 1179729
4-methylbenzenesulfonate;(2Z,5E)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 11145954
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 158713482
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118
methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 90385393
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate?
The IUPAC name of 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate (CID 158428537) is 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate.
What is the SMILES notation for 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate?
The canonical SMILES for 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate is CN1C(=Cc2cccc[n+]2C)Sc2cc3c(cc21)OCO3.COS(=O)(=O)[O-].
What is the InChIKey of 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate?
The InChIKey is HBJBEMGYEVIEBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N2O2S.CH4O4S/c1-17-6-4-3-5-11(17)7-16-18(2)12-8-13-14(20-10-19-13)9-15(12)21-16;1-5-6(2,3)4/h3-9H,10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate?
7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate has a molecular weight of 410.47 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate is sourced from PubChem (CID 158428537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).