(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole

C20H19N2S+ — CID 177449935

IUPAC(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2ccc3ccccc3c21
InChIInChI=1S/C20H19N2S/c1-3-22-19(14-16-9-6-7-13-21(16)2)23-18-12-11-15-8-4-5-10-17(15)20(18)22/h4-14H,3H2,1-2H3/q+1
InChIKeyXRZSMDCNFPAIQY-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.59
Rot. Bonds2

About (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole

(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole (PubChem CID 177449935) has the molecular formula C20H19N2S+ and a molecular weight of 319.45 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
PubChem CID177449935
Molecular FormulaC20H19N2S+
Molecular Weight319.45 g/mol
Exact Mass319.13
IUPAC Name(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
SMILESCCN1/C(=C/c2cccc[n+]2C)Sc2ccc3ccccc3c21
InChIInChI=1S/C20H19N2S/c1-3-22-19(14-16-9-6-7-13-21(16)2)23-18-12-11-15-8-4-5-10-17(15)20(18)22/h4-14H,3H2,1-2H3/q+1
InChIKeyXRZSMDCNFPAIQY-UHFFFAOYSA-N
XLogP4.59
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
CID 59838417
1-ethyl-2-[3-(1-ethyl-2H-benzo[e][1,3]benzothiazol-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 59772160
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
CID 91744290
1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
CID 170853992
2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
CID 3149296
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 3995731
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
(2E)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole bromide
CID 54600077
(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
CID 171377134

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?
The IUPAC name of (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole (CID 177449935) is (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole.
What is the SMILES notation for (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?
The canonical SMILES for (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole is CCN1/C(=C/c2cccc[n+]2C)Sc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?
The InChIKey is XRZSMDCNFPAIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2S/c1-3-22-19(14-16-9-6-7-13-21(16)2)23-18-12-11-15-8-4-5-10-17(15)20(18)22/h4-14H,3H2,1-2H3/q+1.
What are the key properties of (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole has a molecular weight of 319.45 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 177449935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).