3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C₂₃H₁₉FN₆OS₂ — CID 138631843

About 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 138631843) has the molecular formula C₂₃H₁₉FN₆OS₂ and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

• Compound Name: 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• PubChem CID: 138631843
• Molecular Formula: C₂₃H₁₉FN₆OS₂
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.10
• IUPAC Name: 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• SMILES: Oc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNSc3ccc(F)cc3)n2)c1
• InChI: InChI=1S/C23H19FN6OS2/c24-16-4-6-18(7-5-16)33-27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-32-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
• InChIKey: HPARBWRRQXFXLD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The IUPAC name of 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138631843) is 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

What is the SMILES notation for 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The canonical SMILES for 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is Oc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNSc3ccc(F)cc3)n2)c1.

What is the InChIKey of 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The InChIKey is HPARBWRRQXFXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS2/c24-16-4-6-18(7-5-16)33-27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-32-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28).

What are the key properties of 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 478.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 138631843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138631843 — identifiers, structure, computed properties (public domain)

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