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

C24H18ClN2S+ — CID 57321256

IUPAC2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C24H18ClN2S/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/q+1
InChIKeyANVACURYBSRUMC-UHFFFAOYSA-N
MW401.94 g/mol
LogP6.31
Rot. Bonds2

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

2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 57321256) has the molecular formula C24H18ClN2S+ and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID57321256
Molecular FormulaC24H18ClN2S+
Molecular Weight401.94 g/mol
Exact Mass401.09
IUPAC Name2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C24H18ClN2S/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/q+1
InChIKeyANVACURYBSRUMC-UHFFFAOYSA-N
XLogP6.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 57321256) is 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is CN1C(=Cc2cc(Cl)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is ANVACURYBSRUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN2S/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/q+1.
What are the key properties of 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 401.94 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 57321256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).