3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate

C21H24F2N3O6PS — CID 87390898

About 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate

3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate (PubChem CID 87390898) has the molecular formula C21H24F2N3O6PS and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
• PubChem CID: 87390898
• Molecular Formula: C21H24F2N3O6PS
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.11
• IUPAC Name: 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
• SMILES: CCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCOP(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C21H24F2N3O6PS/c1-3-31-25(2)20(27)26-21(15-8-5-4-6-9-15,12-7-13-32-33(28,29)30)34-19(24-26)17-14-16(22)10-11-18(17)23/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H2,28,29,30)
• InChIKey: LMAYHPYCHAPCHL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The IUPAC name of 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate (CID 87390898) is 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate.

What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The canonical SMILES for 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate is CCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCOP(=O)(O)O)c1ccccc1.

What is the InChIKey of 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

The InChIKey is LMAYHPYCHAPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N3O6PS/c1-3-31-25(2)20(27)26-21(15-8-5-4-6-9-15,12-7-13-32-33(28,29)30)34-19(24-26)17-14-16(22)10-11-18(17)23/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H2,28,29,30).

What are the key properties of 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate?

3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate has a molecular weight of 515.48 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate is sourced from PubChem (CID 87390898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).