(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C16H17N2OS+ — CID 24761407

IUPAC(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2
InChIInChI=1S/C16H17N2OS/c1-17-9-5-4-6-12(17)10-16-18(2)14-11-13(19-3)7-8-15(14)20-16/h4-11H,1-3H3/q+1
InChIKeyAXGREXGLBJREGM-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.06
Rot. Bonds2

About (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 24761407) has the molecular formula C16H17N2OS+ and a molecular weight of 285.39 g/mol. Its IUPAC name is (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID24761407
Molecular FormulaC16H17N2OS+
Molecular Weight285.39 g/mol
Exact Mass285.11
IUPAC Name(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2
InChIInChI=1S/C16H17N2OS/c1-17-9-5-4-6-12(17)10-16-18(2)14-11-13(19-3)7-8-15(14)20-16/h4-11H,1-3H3/q+1
InChIKeyAXGREXGLBJREGM-UHFFFAOYSA-N
XLogP3.06
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 24761407) is (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.
What is the InChIKey of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is AXGREXGLBJREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2OS/c1-17-9-5-4-6-12(17)10-16-18(2)14-11-13(19-3)7-8-15(14)20-16/h4-11H,1-3H3/q+1.
What are the key properties of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 285.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 24761407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).