2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid

C15H16BrFN6O3S2 — CID 163812764

About 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid

2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid (PubChem CID 163812764) has the molecular formula C15H16BrFN6O3S2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid
• PubChem CID: 163812764
• Molecular Formula: C15H16BrFN6O3S2
• Molecular Weight: 491.37 g/mol
• Exact Mass: 489.99
• IUPAC Name: 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid
• SMILES: CN1NN(CC(=O)O)N=C1c1nnc(SCCCOc2cc(F)ccc2Br)s1
• InChI: InChI=1S/C15H16BrFN6O3S2/c1-22-13(20-23(21-22)8-12(24)25)14-18-19-15(28-14)27-6-2-5-26-11-7-9(17)3-4-10(11)16/h3-4,7,21H,2,5-6,8H2,1H3,(H,24,25)
• InChIKey: NORZUJFDXYVXBV-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid (CID 163812764) is 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid is CN1NN(CC(=O)O)N=C1c1nnc(SCCCOc2cc(F)ccc2Br)s1.

What is the InChIKey of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid?

The InChIKey is NORZUJFDXYVXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN6O3S2/c1-22-13(20-23(21-22)8-12(24)25)14-18-19-15(28-14)27-6-2-5-26-11-7-9(17)3-4-10(11)16/h3-4,7,21H,2,5-6,8H2,1H3,(H,24,25).

What are the key properties of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid?

2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid has a molecular weight of 491.37 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid is sourced from PubChem (CID 163812764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).