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

C16H17IN2OS — CID 24761406

IUPAC(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIInChI=1S/C16H17N2OS.HI/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;1H/q+1;/p-1
InChIKeyGQOUNLWLXAVPSS-UHFFFAOYSA-M
MW412.30 g/mol
LogP0.06
Rot. Bonds2

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

(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 24761406) has the molecular formula C16H17IN2OS and a molecular weight of 412.30 g/mol. Its IUPAC name is (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID24761406
Molecular FormulaC16H17IN2OS
Molecular Weight412.30 g/mol
Exact Mass412.01
IUPAC Name(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIInChI=1S/C16H17N2OS.HI/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;1H/q+1;/p-1
InChIKeyGQOUNLWLXAVPSS-UHFFFAOYSA-M
XLogP0.06
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 50.06
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)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 24761406) is (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-].
What is the InChIKey of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is GQOUNLWLXAVPSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2OS.HI/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;1H/q+1;/p-1.
What are the key properties of (2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-5-methoxy-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 412.30 g/mol, XLogP of 0.06, 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 iodide is sourced from PubChem (CID 24761406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).