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

C21H12N6O8S — CID 118710356

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

N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 118710356) has the molecular formula C21H12N6O8S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• PubChem CID: 118710356
• Molecular Formula: C21H12N6O8S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• SMILES: O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H12N6O8S/c28-19(15-3-1-2-4-16(15)26(31)32)22-21-24-23-20(36-21)12-5-8-14(9-6-12)35-18-10-7-13(25(29)30)11-17(18)27(33)34/h1-11H,(H,22,24,28)
• InChIKey: BHVMHOUHHAONSX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 193.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-nitrobenzamide?

The IUPAC name of N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 118710356) is N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

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

The canonical SMILES for N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccccc1[N+](=O)[O-].

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

The InChIKey is BHVMHOUHHAONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6O8S/c28-19(15-3-1-2-4-16(15)26(31)32)22-21-24-23-20(36-21)12-5-8-14(9-6-12)35-18-10-7-13(25(29)30)11-17(18)27(33)34/h1-11H,(H,22,24,28).

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

N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 508.43 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-nitrobenzamide is sourced from PubChem (CID 118710356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).