3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C28H25N2S+ — CID 75984175

IUPAC3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCCN1C(=Cc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)Sc2ccccc21
InChIInChI=1S/C28H25N2S/c1-3-30-24-16-10-11-17-27(24)31-28(30)20-21-18-25(22-12-6-4-7-13-22)29(2)26(19-21)23-14-8-5-9-15-23/h4-20H,3H2,1-2H3/q+1
InChIKeyANRCYQFPGRENCT-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.78
Rot. Bonds4

About 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 75984175) has the molecular formula C28H25N2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID75984175
Molecular FormulaC28H25N2S+
Molecular Weight421.59 g/mol
Exact Mass421.17
IUPAC Name3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCCN1C(=Cc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)Sc2ccccc21
InChIInChI=1S/C28H25N2S/c1-3-30-24-16-10-11-17-27(24)31-28(30)20-21-18-25(22-12-6-4-7-13-22)29(2)26(19-21)23-14-8-5-9-15-23/h4-20H,3H2,1-2H3/q+1
InChIKeyANRCYQFPGRENCT-UHFFFAOYSA-N
XLogP6.78
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043
2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 2308384
3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 44816876
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
CID 2315425
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
CID 2332446
4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide
CID 73242443

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 75984175) is 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is CCN1C(=Cc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)Sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is ANRCYQFPGRENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2S/c1-3-30-24-16-10-11-17-27(24)31-28(30)20-21-18-25(22-12-6-4-7-13-22)29(2)26(19-21)23-14-8-5-9-15-23/h4-20H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 421.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 75984175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).