(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C18H19IN2S — CID 45489353

IUPAC(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESC=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1CC.[I-]
InChIInChI=1S/C18H19N2S.HI/c1-3-12-19-13-8-7-9-15(19)14-18-20(4-2)16-10-5-6-11-17(16)21-18;/h3,5-11,13-14H,1,4,12H2,2H3;1H/q+1;/p-1
InChIKeyMMYKIFKSZIHMCG-UHFFFAOYSA-M
MW422.34 g/mol
LogP1.09
Rot. Bonds4

About (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 45489353) has the molecular formula C18H19IN2S and a molecular weight of 422.34 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID45489353
Molecular FormulaC18H19IN2S
Molecular Weight422.34 g/mol
Exact Mass422.03
IUPAC Name(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESC=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1CC.[I-]
InChIInChI=1S/C18H19N2S.HI/c1-3-12-19-13-8-7-9-15(19)14-18-20(4-2)16-10-5-6-11-17(16)21-18;/h3,5-11,13-14H,1,4,12H2,2H3;1H/q+1;/p-1
InChIKeyMMYKIFKSZIHMCG-UHFFFAOYSA-M
XLogP1.09
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 45489353) is (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is C=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1CC.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is MMYKIFKSZIHMCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2S.HI/c1-3-12-19-13-8-7-9-15(19)14-18-20(4-2)16-10-5-6-11-17(16)21-18;/h3,5-11,13-14H,1,4,12H2,2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 422.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 45489353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).