(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C22H23N2S+ — CID 15996482

IUPAC(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCCC[n+]1c(/C=C2\Sc3ccccc3N2CC)ccc2ccccc21
InChIInChI=1S/C22H23N2S/c1-3-15-24-18(14-13-17-9-5-6-10-19(17)24)16-22-23(4-2)20-11-7-8-12-21(20)25-22/h5-14,16H,3-4,15H2,1-2H3/q+1
InChIKeyMXRRBYROCXCPDS-UHFFFAOYSA-N
MW347.51 g/mol
LogP5.47
Rot. Bonds4

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

(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 15996482) has the molecular formula C22H23N2S+ and a molecular weight of 347.51 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID15996482
Molecular FormulaC22H23N2S+
Molecular Weight347.51 g/mol
Exact Mass347.16
IUPAC Name(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCCC[n+]1c(/C=C2\Sc3ccccc3N2CC)ccc2ccccc21
InChIInChI=1S/C22H23N2S/c1-3-15-24-18(14-13-17-9-5-6-10-19(17)24)16-22-23(4-2)20-11-7-8-12-21(20)25-22/h5-14,16H,3-4,15H2,1-2H3/q+1
InChIKeyMXRRBYROCXCPDS-UHFFFAOYSA-N
XLogP5.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 55.47
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

(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353
(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 46500803
(2Z)-5-chloro-3-ethyl-6-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134118902
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
CID 46499575
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 45488287
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 15996482) is (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CCC[n+]1c(/C=C2\Sc3ccccc3N2CC)ccc2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is MXRRBYROCXCPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2S/c1-3-15-24-18(14-13-17-9-5-6-10-19(17)24)16-22-23(4-2)20-11-7-8-12-21(20)25-22/h5-14,16H,3-4,15H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 347.51 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 15996482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).