1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole

C13H13Cl2N3O3S — CID 71618707

IUPAC1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole
SMILESCOc1nc([N+](=O)[O-])cn1CC(SC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-21-13-16-12(18(19)20)7-17(13)6-11(22-2)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6H2,1-2H3
InChIKeyYEGOPXXPBINWQN-UHFFFAOYSA-N
MW362.24 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole

1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole (PubChem CID 71618707) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole
PubChem CID71618707
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole
SMILESCOc1nc([N+](=O)[O-])cn1CC(SC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-21-13-16-12(18(19)20)7-17(13)6-11(22-2)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6H2,1-2H3
InChIKeyYEGOPXXPBINWQN-UHFFFAOYSA-N
XLogP4.21
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole 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-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
CID 71618706
[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
CID 142713558
1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
2-(2-tert-butylimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanol;nitric acid
CID 70555093
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
(2,4-dichlorophenyl)-(4,5-dimethoxy-2-nitrophenyl)methanol
CID 3743169
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2565835
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 40551951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole (CID 71618707) is 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole is COc1nc([N+](=O)[O-])cn1CC(SC)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole?
The InChIKey is YEGOPXXPBINWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-21-13-16-12(18(19)20)7-17(13)6-11(22-2)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole?
1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole has a molecular weight of 362.24 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole is sourced from PubChem (CID 71618707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).