(2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate

C29H23N3O10S — CID 167312843

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate (PubChem CID 167312843) has the molecular formula C29H23N3O10S and a molecular weight of 605.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate
• PubChem CID: 167312843
• Molecular Formula: C29H23N3O10S
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.11
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate
• SMILES: O=C(COCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H23N3O10S/c33-16-2-5-19-22(12-16)40-23-13-17(34)3-6-20(23)29(19)21-11-15(1-4-18(21)27(38)41-29)31-28(43)30-9-10-39-14-26(37)42-32-24(35)7-8-25(32)36/h1-6,11-13,33-34H,7-10,14H2,(H2,30,31,43)
• InChIKey: JUIKIQRXRRVORC-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate (CID 167312843) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate is O=C(COCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate?

The InChIKey is JUIKIQRXRRVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O10S/c33-16-2-5-19-22(12-16)40-23-13-17(34)3-6-20(23)29(19)21-11-15(1-4-18(21)27(38)41-29)31-28(43)30-9-10-39-14-26(37)42-32-24(35)7-8-25(32)36/h1-6,11-13,33-34H,7-10,14H2,(H2,30,31,43).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate has a molecular weight of 605.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate is sourced from PubChem (CID 167312843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).