[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate

C23H14Cl2N6O7S — CID 45135609

About [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate

[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate (PubChem CID 45135609) has the molecular formula C23H14Cl2N6O7S and a molecular weight of 589.37 g/mol. Its IUPAC name is [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate.

Molecular Properties

• Compound Name: [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate
• PubChem CID: 45135609
• Molecular Formula: C23H14Cl2N6O7S
• Molecular Weight: 589.37 g/mol
• Exact Mass: 588.00
• IUPAC Name: [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate
• SMILES: O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(COc2ccc(Cl)cc2Cl)o1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H14Cl2N6O7S/c24-14-4-9-19(18(25)11-14)37-12-20-27-29-23(38-20)39-22(21(32)13-2-1-3-17(10-13)31(35)36)28-26-15-5-7-16(8-6-15)30(33)34/h1-11,26H,12H2/b28-22+
• InChIKey: JGHBWKLPOQMKIC-XAYXJRQQSA-N
• XLogP: 6.17
• TPSA: 175.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.37
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate?

The IUPAC name of [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate (CID 45135609) is [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate.

What is the SMILES notation for [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate?

The canonical SMILES for [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate is O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(COc2ccc(Cl)cc2Cl)o1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate?

The InChIKey is JGHBWKLPOQMKIC-XAYXJRQQSA-N. The full InChI is InChI=1S/C23H14Cl2N6O7S/c24-14-4-9-19(18(25)11-14)37-12-20-27-29-23(38-20)39-22(21(32)13-2-1-3-17(10-13)31(35)36)28-26-15-5-7-16(8-6-15)30(33)34/h1-11,26H,12H2/b28-22+.

What are the key properties of [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate?

[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate has a molecular weight of 589.37 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate is sourced from PubChem (CID 45135609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).