(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide

C21H21IN2S — CID 134124052

IUPAC(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
SMILESCCCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C21H21N2S.HI/c1-3-13-23-19-10-6-7-11-20(19)24-21(23)15-16-12-14-22(2)18-9-5-4-8-17(16)18;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyXKLFZUOWFZAQFZ-UHFFFAOYSA-M
MW460.38 g/mol
LogP1.99
Rot. Bonds3

About (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide

(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide (PubChem CID 134124052) has the molecular formula C21H21IN2S and a molecular weight of 460.38 g/mol. Its IUPAC name is (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
PubChem CID134124052
Molecular FormulaC21H21IN2S
Molecular Weight460.38 g/mol
Exact Mass460.05
IUPAC Name(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
SMILESCCCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C21H21N2S.HI/c1-3-13-23-19-10-6-7-11-20(19)24-21(23)15-16-12-14-22(2)18-9-5-4-8-17(16)18;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1
InChIKeyXKLFZUOWFZAQFZ-UHFFFAOYSA-M
XLogP1.99
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
CID 118199230
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
CID 87172300
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946
(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid
CID 101343310
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride
CID 167312910
3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 152889713
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
CID 134101003
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide (CID 134124052) is (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide is CCCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide?
The InChIKey is XKLFZUOWFZAQFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2S.HI/c1-3-13-23-19-10-6-7-11-20(19)24-21(23)15-16-12-14-22(2)18-9-5-4-8-17(16)18;/h4-12,14-15H,3,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide?
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide has a molecular weight of 460.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide is sourced from PubChem (CID 134124052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).