N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide

C22H11Br4NO5S — CID 23183484

About N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide

N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide (PubChem CID 23183484) has the molecular formula C22H11Br4NO5S and a molecular weight of 721.01 g/mol. Its IUPAC name is N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide.

Molecular Properties

• Compound Name: N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
• PubChem CID: 23183484
• Molecular Formula: C22H11Br4NO5S
• Molecular Weight: 721.01 g/mol
• Exact Mass: 716.71
• IUPAC Name: N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
• SMILES: CC(=S)Nc1ccc2c(c1)C(=O)OC21c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br
• InChI: InChI=1S/C22H11Br4NO5S/c1-7(33)27-8-2-3-10-9(4-8)21(30)32-22(10)11-5-13(23)17(28)15(25)19(11)31-20-12(22)6-14(24)18(29)16(20)26/h2-6,28-29H,1H3,(H,27,33)
• InChIKey: KENBNKDCUZEZSV-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.01
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?

The IUPAC name of N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide (CID 23183484) is N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide.

What is the SMILES notation for N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?

The canonical SMILES for N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide is CC(=S)Nc1ccc2c(c1)C(=O)OC21c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br.

What is the InChIKey of N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?

The InChIKey is KENBNKDCUZEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br4NO5S/c1-7(33)27-8-2-3-10-9(4-8)21(30)32-22(10)11-5-13(23)17(28)15(25)19(11)31-20-12(22)6-14(24)18(29)16(20)26/h2-6,28-29H,1H3,(H,27,33).

What are the key properties of N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?

N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide has a molecular weight of 721.01 g/mol, XLogP of 7.47, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide is sourced from PubChem (CID 23183484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).