N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

C22H15N5O7S — CID 118710349

About N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 118710349) has the molecular formula C22H15N5O7S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• PubChem CID: 118710349
• Molecular Formula: C22H15N5O7S
• Molecular Weight: 493.46 g/mol
• Exact Mass: 493.07
• IUPAC Name: N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C22H15N5O7S/c1-33-18-5-3-2-4-16(18)20(28)23-22-25-24-21(35-22)13-6-9-15(10-7-13)34-19-11-8-14(26(29)30)12-17(19)27(31)32/h2-12H,1H3,(H,23,25,28)
• InChIKey: IKMGUFBLMPRXEX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 159.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?

The IUPAC name of N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 118710349) is N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1.

What is the InChIKey of N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?

The InChIKey is IKMGUFBLMPRXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O7S/c1-33-18-5-3-2-4-16(18)20(28)23-22-25-24-21(35-22)13-6-9-15(10-7-13)34-19-11-8-14(26(29)30)12-17(19)27(31)32/h2-12H,1H3,(H,23,25,28).

What are the key properties of N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?

N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 493.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 118710349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).