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

C20H22Cl3FN3O6PS — CID 67543970

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

[2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride (PubChem CID 67543970) has the molecular formula C20H22Cl3FN3O6PS and a molecular weight of 588.81 g/mol. Its IUPAC name is [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride.

Molecular Properties

• Compound Name: [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride
• PubChem CID: 67543970
• Molecular Formula: C20H22Cl3FN3O6PS
• Molecular Weight: 588.81 g/mol
• Exact Mass: 587.00
• IUPAC Name: [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(N)COP(=O)(O)O)cc3Cl)s2)cc1Cl.Cl
• InChI: InChI=1S/C20H21Cl2FN3O6PS.ClH/c1-10(2)32-17-4-3-11(5-15(17)22)19-25-26-20(34-19)13-6-16(23)18(7-14(13)21)30-8-12(24)9-31-33(27,28)29;/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29);1H
• InChIKey: CUQBYXQNCHCQOV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.81
LogP ≤ 5	5.34
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-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride?

The IUPAC name of [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride (CID 67543970) is [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride.

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

The canonical SMILES for [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(N)COP(=O)(O)O)cc3Cl)s2)cc1Cl.Cl.

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

The InChIKey is CUQBYXQNCHCQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN3O6PS.ClH/c1-10(2)32-17-4-3-11(5-15(17)22)19-25-26-20(34-19)13-6-16(23)18(7-14(13)21)30-8-12(24)9-31-33(27,28)29;/h3-7,10,12H,8-9,24H2,1-2H3,(H2,27,28,29);1H.

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

[2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride has a molecular weight of 588.81 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride is sourced from PubChem (CID 67543970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).