1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea

C36H28N5O7S+ — CID 173345279

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea (PubChem CID 173345279) has the molecular formula C36H28N5O7S+ and a molecular weight of 674.72 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea
• PubChem CID: 173345279
• Molecular Formula: C36H28N5O7S+
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.17
• IUPAC Name: 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea
• SMILES: CC1Nc2cnc(-c3ccc(OCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c[n+]2C1=O
• InChI: InChI=1S/C36H27N5O7S/c1-19-33(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)46-13-12-37-35(49)40-21-4-9-26-25(14-21)34(45)48-36(26)27-10-5-22(42)15-30(27)47-31-16-23(43)6-11-28(31)36/h2-11,14-19H,12-13H2,1H3,(H4,37,40,42,43,49)/p+1
• InChIKey: YWMPIVNVAVPFAD-UHFFFAOYSA-O
• XLogP: 4.83
• TPSA: 155.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea?

The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea (CID 173345279) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea.

What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea?

The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea is CC1Nc2cnc(-c3ccc(OCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c[n+]2C1=O.

What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea?

The InChIKey is YWMPIVNVAVPFAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H27N5O7S/c1-19-33(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)46-13-12-37-35(49)40-21-4-9-26-25(14-21)34(45)48-36(26)27-10-5-22(42)15-30(27)47-31-16-23(43)6-11-28(31)36/h2-11,14-19H,12-13H2,1H3,(H4,37,40,42,43,49)/p+1.

What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea?

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea has a molecular weight of 674.72 g/mol, XLogP of 4.83, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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-[2-[4-(2-methyl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl)phenoxy]ethyl]thiourea is sourced from PubChem (CID 173345279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).