2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole

C29H25N4O3S2+ — CID 72573577

IUPAC2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole
SMILESCN1C(=Cc2cc(-c3nccn3C)[n+](Cc3ccccc3)c3ccccc23)Sc2ccc(SOOO)cc21
InChIInChI=1S/C29H24N4O3S2/c1-31-15-14-30-29(31)26-16-21(17-28-32(2)25-18-22(38-36-35-34)12-13-27(25)37-28)23-10-6-7-11-24(23)33(26)19-20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1
InChIKeyNNIKFNVEMNUNPX-UHFFFAOYSA-O
MW541.68 g/mol
LogP6.54
Rot. Bonds7

About 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole

2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole (PubChem CID 72573577) has the molecular formula C29H25N4O3S2+ and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole
PubChem CID72573577
Molecular FormulaC29H25N4O3S2+
Molecular Weight541.68 g/mol
Exact Mass541.14
IUPAC Name2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole
SMILESCN1C(=Cc2cc(-c3nccn3C)[n+](Cc3ccccc3)c3ccccc23)Sc2ccc(SOOO)cc21
InChIInChI=1S/C29H24N4O3S2/c1-31-15-14-30-29(31)26-16-21(17-28-32(2)25-18-22(38-36-35-34)12-13-27(25)37-28)23-10-6-7-11-24(23)33(26)19-20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1
InChIKeyNNIKFNVEMNUNPX-UHFFFAOYSA-O
XLogP6.54
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-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-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole (CID 72573577) is 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole is CN1C(=Cc2cc(-c3nccn3C)[n+](Cc3ccccc3)c3ccccc23)Sc2ccc(SOOO)cc21.
What is the InChIKey of 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The InChIKey is NNIKFNVEMNUNPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N4O3S2/c1-31-15-14-30-29(31)26-16-21(17-28-32(2)25-18-22(38-36-35-34)12-13-27(25)37-28)23-10-6-7-11-24(23)33(26)19-20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1.
What are the key properties of 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole has a molecular weight of 541.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 72573577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).