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

C23H19FN6OS2 — CID 138631843

IUPAC3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNSc3ccc(F)cc3)n2)c1
InChIInChI=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)
InChIKeyHPARBWRRQXFXLD-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.07
Rot. Bonds8

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 Name3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138631843
Molecular FormulaC23H19FN6OS2
Molecular Weight478.58 g/mol
Exact Mass478.10
IUPAC Name3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNSc3ccc(F)cc3)n2)c1
InChIInChI=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)
InChIKeyHPARBWRRQXFXLD-UHFFFAOYSA-N
XLogP5.07
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).