[2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate

C20H21BrClFN3O6PS — CID 67544081

About [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate

[2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate (PubChem CID 67544081) has the molecular formula C20H21BrClFN3O6PS and a molecular weight of 596.80 g/mol. Its IUPAC name is [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate
• PubChem CID: 67544081
• Molecular Formula: C20H21BrClFN3O6PS
• Molecular Weight: 596.80 g/mol
• Exact Mass: 594.97
• IUPAC Name: [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(N)COP(=O)(O)O)cc3Cl)s2)cc1Br
• InChI: InChI=1S/C20H21BrClFN3O6PS/c1-10(2)32-17-4-3-11(5-14(17)21)19-25-26-20(34-19)13-6-16(23)18(7-15(13)22)30-8-12(24)9-31-33(27,28)29/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29)
• InChIKey: UDOBEXQQKZZIHX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?

The IUPAC name of [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate (CID 67544081) is [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(N)COP(=O)(O)O)cc3Cl)s2)cc1Br.

What is the InChIKey of [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?

The InChIKey is UDOBEXQQKZZIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN3O6PS/c1-10(2)32-17-4-3-11(5-14(17)21)19-25-26-20(34-19)13-6-16(23)18(7-15(13)22)30-8-12(24)9-31-33(27,28)29/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29).

What are the key properties of [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate?

[2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate has a molecular weight of 596.80 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 67544081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).