2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide

C23H23IN2OS — CID 131955257

IUPAC2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-]
InChIInChI=1S/C23H23N2OS.HI/c1-16-13-18(15-23-24(3)20-10-6-8-12-22(20)27-23)14-17(2)25(16)19-9-5-7-11-21(19)26-4;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyGVKHGPUYRQYOGC-UHFFFAOYSA-M
MW502.42 g/mol
LogP2.13
Rot. Bonds3

About 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide

2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 131955257) has the molecular formula C23H23IN2OS and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID131955257
Molecular FormulaC23H23IN2OS
Molecular Weight502.42 g/mol
Exact Mass502.06
IUPAC Name2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-]
InChIInChI=1S/C23H23N2OS.HI/c1-16-13-18(15-23-24(3)20-10-6-8-12-22(20)27-23)14-17(2)25(16)19-9-5-7-11-21(19)26-4;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyGVKHGPUYRQYOGC-UHFFFAOYSA-M
XLogP2.13
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577
3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
CID 3579107
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
CID 170996894
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 87227418
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
CID 176596581
3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 2312192

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide (CID 131955257) is 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide is COc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C.[I-].
What is the InChIKey of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is GVKHGPUYRQYOGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2OS.HI/c1-16-13-18(15-23-24(3)20-10-6-8-12-22(20)27-23)14-17(2)25(16)19-9-5-7-11-21(19)26-4;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 502.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 131955257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).