3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium

C22H24N5OS+ — CID 7358638

IUPAC3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,17H,8,13-14H2,1-2H3/p+1/b23-15+
InChIKeyZWHPXNKNZCNNEH-HZHRSRAPSA-O
MW406.54 g/mol
LogP2.27
Rot. Bonds7

About 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium

3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7358638) has the molecular formula C22H24N5OS+ and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7358638
Molecular FormulaC22H24N5OS+
Molecular Weight406.54 g/mol
Exact Mass406.17
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,17H,8,13-14H2,1-2H3/p+1/b23-15+
InChIKeyZWHPXNKNZCNNEH-HZHRSRAPSA-O
XLogP2.27
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
CID 9498532
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777
2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 1270697
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
CID 9499122
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium (CID 7358638) is 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium is C[NH+](C)CCC/N=C/C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is ZWHPXNKNZCNNEH-HZHRSRAPSA-O. The full InChI is InChI=1S/C22H23N5OS/c1-26(2)14-8-13-23-15-17-20(16-9-4-3-5-10-16)25-27(21(17)28)22-24-18-11-6-7-12-19(18)29-22/h3-7,9-12,15,17H,8,13-14H2,1-2H3/p+1/b23-15+.
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium?
3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 406.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-4H-pyrazol-4-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7358638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).