(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide

C17H19IN2S — CID 24761605

IUPAC(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide
SMILESCC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIInChI=1S/C17H19N2S.HI/c1-4-19-10-6-5-7-14(19)12-17-18(3)15-11-13(2)8-9-16(15)20-17;/h5-12H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUNSCTEHABQTZJS-UHFFFAOYSA-M
MW410.32 g/mol
LogP0.85
Rot. Bonds2

About (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide

(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide (PubChem CID 24761605) has the molecular formula C17H19IN2S and a molecular weight of 410.32 g/mol. Its IUPAC name is (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide
PubChem CID24761605
Molecular FormulaC17H19IN2S
Molecular Weight410.32 g/mol
Exact Mass410.03
IUPAC Name(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide
SMILESCC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIInChI=1S/C17H19N2S.HI/c1-4-19-10-6-5-7-14(19)12-17-18(3)15-11-13(2)8-9-16(15)20-17;/h5-12H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUNSCTEHABQTZJS-UHFFFAOYSA-M
XLogP0.85
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 50.85
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide (CID 24761605) is (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide is CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-].
What is the InChIKey of (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide?
The InChIKey is UNSCTEHABQTZJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2S.HI/c1-4-19-10-6-5-7-14(19)12-17-18(3)15-11-13(2)8-9-16(15)20-17;/h5-12H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide?
(2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide has a molecular weight of 410.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-3,5-dimethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 24761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).