(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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Related Compounds

CID 44660009
CID 44660009
CID 16188269
CID 16188269
CID 24747118
CID 24747118
CID 24761363
CID 24761363
CID 10597519
CID 10597519
CID 10688467
CID 10688467
CID 11616557
CID 11616557
CID 24761362
CID 24761362
CID 46702530
CID 46702530
CID 76324544
CID 76324544
CID 134109512
CID 134109512
CID 10921283
CID 10921283

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).