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

C17H19IN2OS — CID 24761408

IUPAC(2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C17H19N2OS.HI/c1-4-19-15-12-14(20-3)8-9-16(15)21-17(19)11-13-7-5-6-10-18(13)2;/h5-12H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUTZRPBIGYDZJOL-UHFFFAOYSA-M
MW426.32 g/mol
LogP0.45
Rot. Bonds3

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

(2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 24761408) has the molecular formula C17H19IN2OS and a molecular weight of 426.32 g/mol. Its IUPAC name is (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID24761408
Molecular FormulaC17H19IN2OS
Molecular Weight426.32 g/mol
Exact Mass426.03
IUPAC Name(2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C17H19N2OS.HI/c1-4-19-15-12-14(20-3)8-9-16(15)21-17(19)11-13-7-5-6-10-18(13)2;/h5-12H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUTZRPBIGYDZJOL-UHFFFAOYSA-M
XLogP0.45
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 24761408) is (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is CCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is UTZRPBIGYDZJOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2OS.HI/c1-4-19-15-12-14(20-3)8-9-16(15)21-17(19)11-13-7-5-6-10-18(13)2;/h5-12H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 426.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 24761408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).