2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

C21H25N2OS+ — CID 2333283

IUPAC2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C[C@H]1CCCO1
InChIInChI=1S/C21H25N2OS/c1-15-11-17(12-16(2)23(15)14-18-7-6-10-24-18)13-21-22(3)19-8-4-5-9-20(19)25-21/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3/q+1/t18-/m1/s1
InChIKeyZVMSOAPMDAUXKZ-GOSISDBHSA-N
MW353.51 g/mol
LogP4.31
Rot. Bonds3

About 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 2333283) has the molecular formula C21H25N2OS+ and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
PubChem CID2333283
Molecular FormulaC21H25N2OS+
Molecular Weight353.51 g/mol
Exact Mass353.17
IUPAC Name2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C[C@H]1CCCO1
InChIInChI=1S/C21H25N2OS/c1-15-11-17(12-16(2)23(15)14-18-7-6-10-24-18)13-21-22(3)19-8-4-5-9-20(19)25-21/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3/q+1/t18-/m1/s1
InChIKeyZVMSOAPMDAUXKZ-GOSISDBHSA-N
XLogP4.31
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
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-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 123201299
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
CID 136577484
4-methylbenzenesulfonate;(2Z,5Z)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135593957
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92505074
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7437096

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 2333283) is 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C[C@H]1CCCO1.
What is the InChIKey of 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is ZVMSOAPMDAUXKZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N2OS/c1-15-11-17(12-16(2)23(15)14-18-7-6-10-24-18)13-21-22(3)19-8-4-5-9-20(19)25-21/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3/q+1/t18-/m1/s1.
What are the key properties of 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 353.51 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 2333283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).