1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea

C41H27FN6O5S — CID 171356749

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea (PubChem CID 171356749) has the molecular formula C41H27FN6O5S and a molecular weight of 734.77 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea
• PubChem CID: 171356749
• Molecular Formula: C41H27FN6O5S
• Molecular Weight: 734.77 g/mol
• Exact Mass: 734.17
• IUPAC Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea
• SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)Nc3ccc(Nc4cc(-c5[nH]cnc5-c5ccc(F)cc5)ccn4)cc3)cc21
• InChI: InChI=1S/C41H27FN6O5S/c42-24-3-1-22(2-4-24)37-38(45-21-44-37)23-15-16-43-36(17-23)46-25-5-7-26(8-6-25)47-40(54)48-27-9-12-31-30(18-27)39(51)53-41(31)32-13-10-28(49)19-34(32)52-35-20-29(50)11-14-33(35)41/h1-21,49-50H,(H,43,46)(H,44,45)(H2,47,48,54)
• InChIKey: UVMRYWDKSNEROE-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 153.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.77
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea?

The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea (CID 171356749) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea.

What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea?

The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)Nc3ccc(Nc4cc(-c5[nH]cnc5-c5ccc(F)cc5)ccn4)cc3)cc21.

What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea?

The InChIKey is UVMRYWDKSNEROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27FN6O5S/c42-24-3-1-22(2-4-24)37-38(45-21-44-37)23-15-16-43-36(17-23)46-25-5-7-26(8-6-25)47-40(54)48-27-9-12-31-30(18-27)39(51)53-41(31)32-13-10-28(49)19-34(32)52-35-20-29(50)11-14-33(35)41/h1-21,49-50H,(H,43,46)(H,44,45)(H2,47,48,54).

What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea?

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea has a molecular weight of 734.77 g/mol, XLogP of 8.81, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]amino]phenyl]thiourea is sourced from PubChem (CID 171356749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).