N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride

C23H20ClFN4OS — CID 131666474

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride
SMILESCl.[O-]C(C[n+]1cc(-c2ccccc2)n2c1CCC2)=Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H19FN4OS.ClH/c24-18-10-8-16(9-11-18)19-15-30-23(25-19)26-21(29)14-27-13-20(17-5-2-1-3-6-17)28-12-4-7-22(27)28;/h1-3,5-6,8-11,13,15H,4,7,12,14H2;1H
InChIKeyNGMZCLWYQZLTCP-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.16
Rot. Bonds5

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride (PubChem CID 131666474) has the molecular formula C23H20ClFN4OS and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride
PubChem CID131666474
Molecular FormulaC23H20ClFN4OS
Molecular Weight454.96 g/mol
Exact Mass454.10
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride
SMILESCl.[O-]C(C[n+]1cc(-c2ccccc2)n2c1CCC2)=Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H19FN4OS.ClH/c24-18-10-8-16(9-11-18)19-15-30-23(25-19)26-21(29)14-27-13-20(17-5-2-1-3-6-17)28-12-4-7-22(27)28;/h1-3,5-6,8-11,13,15H,4,7,12,14H2;1H
InChIKeyNGMZCLWYQZLTCP-UHFFFAOYSA-N
XLogP4.16
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride 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

N-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666376
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1400092
N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666497
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(2-ethylphenyl)ethanimidate;hydrochloride
CID 131666362
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(4-propan-2-ylphenyl)ethanimidate;hydrochloride
CID 131666456
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
CID 34319491
3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide
CID 44664140
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661734
1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 45132315
1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44662530
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44661475

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride (CID 131666474) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride is Cl.[O-]C(C[n+]1cc(-c2ccccc2)n2c1CCC2)=Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride?
The InChIKey is NGMZCLWYQZLTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS.ClH/c24-18-10-8-16(9-11-18)19-15-30-23(25-19)26-21(29)14-27-13-20(17-5-2-1-3-6-17)28-12-4-7-22(27)28;/h1-3,5-6,8-11,13,15H,4,7,12,14H2;1H.
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanimidate;hydrochloride is sourced from PubChem (CID 131666474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).