1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole

C18H15Cl2N3O2S — CID 21402271

IUPAC1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
SMILESO=[N+]([O-])c1ccc(C(Cn2ccnc2)SCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H15Cl2N3O2S/c19-16-6-1-13(9-17(16)20)11-26-18(10-22-8-7-21-12-22)14-2-4-15(5-3-14)23(24)25/h1-9,12,18H,10-11H2
InChIKeyNIUXIACVTBURCI-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.77
Rot. Bonds7

About 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole (PubChem CID 21402271) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
PubChem CID21402271
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
SMILESO=[N+]([O-])c1ccc(C(Cn2ccnc2)SCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H15Cl2N3O2S/c19-16-6-1-13(9-17(16)20)11-26-18(10-22-8-7-21-12-22)14-2-4-15(5-3-14)23(24)25/h1-9,12,18H,10-11H2
InChIKeyNIUXIACVTBURCI-UHFFFAOYSA-N
XLogP5.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole 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-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638499
1-[3-(4-chlorophenoxy)-2-[(3,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638827
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
CID 54433379
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole (CID 21402271) is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole is O=[N+]([O-])c1ccc(C(Cn2ccnc2)SCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole?
The InChIKey is NIUXIACVTBURCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-16-6-1-13(9-17(16)20)11-26-18(10-22-8-7-21-12-22)14-2-4-15(5-3-14)23(24)25/h1-9,12,18H,10-11H2.
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole?
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole has a molecular weight of 408.31 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole is sourced from PubChem (CID 21402271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).