4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid

C20H23N2O2S+ — CID 134067577

IUPAC4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
SMILESCc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCCC(=O)O
InChIInChI=1S/C20H22N2O2S/c1-14-11-16(12-15(2)22(14)10-6-9-20(23)24)13-19-21(3)17-7-4-5-8-18(17)25-19/h4-5,7-8,11-13H,6,9-10H2,1-3H3/p+1
InChIKeyZWGNGTZZHJFOAE-UHFFFAOYSA-O
MW355.48 g/mol
LogP4.00
Rot. Bonds5

About 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid

4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid (PubChem CID 134067577) has the molecular formula C20H23N2O2S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
PubChem CID134067577
Molecular FormulaC20H23N2O2S+
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
SMILESCc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCCC(=O)O
InChIInChI=1S/C20H22N2O2S/c1-14-11-16(12-15(2)22(14)10-6-9-20(23)24)13-19-21(3)17-7-4-5-8-18(17)25-19/h4-5,7-8,11-13H,6,9-10H2,1-3H3/p+1
InChIKeyZWGNGTZZHJFOAE-UHFFFAOYSA-O
XLogP4.00
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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-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-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
CID 101129968
N-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
CID 101129973
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
CID 2315425
(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
CID 136577484
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid?
The IUPAC name of 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid (CID 134067577) is 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid is Cc1cc(/C=C2\Sc3ccccc3N2C)cc(C)[n+]1CCCC(=O)O.
What is the InChIKey of 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid?
The InChIKey is ZWGNGTZZHJFOAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2S/c1-14-11-16(12-15(2)22(14)10-6-9-20(23)24)13-19-21(3)17-7-4-5-8-18(17)25-19/h4-5,7-8,11-13H,6,9-10H2,1-3H3/p+1.
What are the key properties of 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid?
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 134067577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).