(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one

C25H21N7OS — CID 59802161

IUPAC(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(C2/C(=N\Cn3nnc4ccccc43)CC(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C25H21N7OS/c1-34-18-9-6-16(7-10-18)25-22(28-15-31-23-5-3-2-4-20(23)29-30-31)13-24(33)32(25)17-8-11-19-21(12-17)27-14-26-19/h2-12,14,25H,13,15H2,1H3,(H,26,27)/b28-22-
InChIKeyHEPAIWVFPVPFAI-SLMZUGIISA-N
MW467.56 g/mol
LogP4.61
Rot. Bonds5

About (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one

(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 59802161) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID59802161
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC Name(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(C2/C(=N\Cn3nnc4ccccc43)CC(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C25H21N7OS/c1-34-18-9-6-16(7-10-18)25-22(28-15-31-23-5-3-2-4-20(23)29-30-31)13-24(33)32(25)17-8-11-19-21(12-17)27-14-26-19/h2-12,14,25H,13,15H2,1H3,(H,26,27)/b28-22-
InChIKeyHEPAIWVFPVPFAI-SLMZUGIISA-N
XLogP4.61
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one 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

1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
CID 123353333
1-(3H-benzimidazol-5-yl)-4-benzylimino-5-(4-chlorophenyl)imidazolidin-2-one
CID 135923017
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
CID 58229235
3-(3H-benzimidazol-5-yl)-5-(benzotriazol-1-ylmethylamino)-4-(3-methylphenyl)-1H-imidazole-2-thione
CID 91182940
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550
1-(3H-benzimidazol-5-yl)benzimidazole
CID 67657705
1-(3H-benzimidazol-5-yl)-5-[4-(2-propan-2-yltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146422657
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 50939051
1-(3H-benzimidazol-5-yl)-5-(3-phenylphenyl)imidazolidin-2-one
CID 58229098

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 59802161) is (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(C2/C(=N\Cn3nnc4ccccc43)CC(=O)N2c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is HEPAIWVFPVPFAI-SLMZUGIISA-N. The full InChI is InChI=1S/C25H21N7OS/c1-34-18-9-6-16(7-10-18)25-22(28-15-31-23-5-3-2-4-20(23)29-30-31)13-24(33)32(25)17-8-11-19-21(12-17)27-14-26-19/h2-12,14,25H,13,15H2,1H3,(H,26,27)/b28-22-.
What are the key properties of (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one?
(4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 467.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3H-benzimidazol-5-yl)-4-(benzotriazol-1-ylmethylimino)-5-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 59802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).