(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide

C23H24BrClN2S — CID 12001046

IUPAC(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
SMILESCCCCC[n+]1ccc(/C=C2/Sc3ccc(Cl)cc3N2C)c2ccccc21.[Br-]
InChIInChI=1S/C23H24ClN2S.BrH/c1-3-4-7-13-26-14-12-17(19-8-5-6-9-20(19)26)15-23-25(2)21-16-18(24)10-11-22(21)27-23;/h5-6,8-12,14-16H,3-4,7,13H2,1-2H3;1H/q+1;/p-1
InChIKeySJKXCBQVFFBTMG-UHFFFAOYSA-M
MW475.88 g/mol
LogP3.52
Rot. Bonds5

About (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide

(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide (PubChem CID 12001046) has the molecular formula C23H24BrClN2S and a molecular weight of 475.88 g/mol. Its IUPAC name is (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide.

Molecular Properties

Compound Name(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
PubChem CID12001046
Molecular FormulaC23H24BrClN2S
Molecular Weight475.88 g/mol
Exact Mass474.05
IUPAC Name(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
SMILESCCCCC[n+]1ccc(/C=C2/Sc3ccc(Cl)cc3N2C)c2ccccc21.[Br-]
InChIInChI=1S/C23H24ClN2S.BrH/c1-3-4-7-13-26-14-12-17(19-8-5-6-9-20(19)26)15-23-25(2)21-16-18(24)10-11-22(21)27-23;/h5-6,8-12,14-16H,3-4,7,13H2,1-2H3;1H/q+1;/p-1
InChIKeySJKXCBQVFFBTMG-UHFFFAOYSA-M
XLogP3.52
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 91051744
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 140623473
(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 153061943
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide?
The IUPAC name of (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide (CID 12001046) is (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide.
What is the SMILES notation for (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide?
The canonical SMILES for (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide is CCCCC[n+]1ccc(/C=C2/Sc3ccc(Cl)cc3N2C)c2ccccc21.[Br-].
What is the InChIKey of (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide?
The InChIKey is SJKXCBQVFFBTMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24ClN2S.BrH/c1-3-4-7-13-26-14-12-17(19-8-5-6-9-20(19)26)15-23-25(2)21-16-18(24)10-11-22(21)27-23;/h5-6,8-12,14-16H,3-4,7,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide?
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide has a molecular weight of 475.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide is sourced from PubChem (CID 12001046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).