2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C20H17N5O3S — CID 30037146

About 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 30037146) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 30037146
• Molecular Formula: C20H17N5O3S
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.11
• IUPAC Name: 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: Cc1ccc(-n2ccnc2SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C
• InChI: InChI=1S/C20H17N5O3S/c1-13-3-6-17(11-14(13)2)24-10-9-21-20(24)29-12-18-22-23-19(28-18)15-4-7-16(8-5-15)25(26)27/h3-11H,12H2,1-2H3
• InChIKey: ZIGQFPBMCJTLMR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 99.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 30037146) is 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1ccc(-n2ccnc2SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C.

What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is ZIGQFPBMCJTLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-13-3-6-17(11-14(13)2)24-10-9-21-20(24)29-12-18-22-23-19(28-18)15-4-7-16(8-5-15)25(26)27/h3-11H,12H2,1-2H3.

What are the key properties of 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 407.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 30037146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).