2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole

C21H17N3O2S — CID 1339871

IUPAC2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
SMILESCc1ccc2ccccc2c1CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C21H17N3O2S/c1-14-6-7-15-4-2-3-5-18(15)19(14)13-27-21-22-12-20(23-21)16-8-10-17(11-9-16)24(25)26/h2-12H,13H2,1H3,(H,22,23)
InChIKeyLJZVJJURTBYEAD-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.74
Rot. Bonds5

About 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole

2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole (PubChem CID 1339871) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
PubChem CID1339871
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
SMILESCc1ccc2ccccc2c1CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C21H17N3O2S/c1-14-6-7-15-4-2-3-5-18(15)19(14)13-27-21-22-12-20(23-21)16-8-10-17(11-9-16)24(25)26/h2-12H,13H2,1H3,(H,22,23)
InChIKeyLJZVJJURTBYEAD-UHFFFAOYSA-N
XLogP5.74
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
(S)-(4-nitrophenyl)-[5-(4-nitrophenyl)-1H-imidazol-2-yl]methanol
CID 95864954
(R)-(4-nitrophenyl)-[5-(4-nitrophenyl)-1H-imidazol-2-yl]methanol
CID 95864953
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
N-(2-methyl-5-nitrophenyl)-5-phenyl-1H-imidazol-2-amine
CID 24971010
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide
CID 126829393
5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 141329135
2-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]quinoxaline
CID 70096506
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-carboxamide
CID 18575464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole (CID 1339871) is 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole is Cc1ccc2ccccc2c1CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The InChIKey is LJZVJJURTBYEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-14-6-7-15-4-2-3-5-18(15)19(14)13-27-21-22-12-20(23-21)16-8-10-17(11-9-16)24(25)26/h2-12H,13H2,1H3,(H,22,23).
What are the key properties of 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole has a molecular weight of 375.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 1339871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).