(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C24H18ClIN2S — CID 25164048

IUPAC(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyDSIFMINXCSHZPQ-UHFFFAOYSA-M
MW528.85 g/mol
LogP3.31
Rot. Bonds2

About (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 25164048) has the molecular formula C24H18ClIN2S and a molecular weight of 528.85 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID25164048
Molecular FormulaC24H18ClIN2S
Molecular Weight528.85 g/mol
Exact Mass527.99
IUPAC Name(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1
InChIKeyDSIFMINXCSHZPQ-UHFFFAOYSA-M
XLogP3.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 25164048) is (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CN1/C(=C/c2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is DSIFMINXCSHZPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 528.85 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 25164048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).