N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane

C27H27NO5S — CID 177203630

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane (PubChem CID 177203630) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane.

Molecular Properties

• Compound Name: N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
• PubChem CID: 177203630
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
• SMILES: CC(C)C.CCC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C23H17NO5S.C4H10/c1-2-21(30)24-12-3-6-16-15(9-12)22(27)29-23(16)17-7-4-13(25)10-19(17)28-20-11-14(26)5-8-18(20)23;1-4(2)3/h3-11,25-26H,2H2,1H3,(H,24,30);4H,1-3H3
• InChIKey: KTLBKZRFGDZYMU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.48
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-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane?

The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane (CID 177203630) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane.

What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane?

The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane is CC(C)C.CCC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane?

The InChIKey is KTLBKZRFGDZYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S.C4H10/c1-2-21(30)24-12-3-6-16-15(9-12)22(27)29-23(16)17-7-4-13(25)10-19(17)28-20-11-14(26)5-8-18(20)23;1-4(2)3/h3-11,25-26H,2H2,1H3,(H,24,30);4H,1-3H3.

What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane?

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane has a molecular weight of 477.58 g/mol, XLogP of 6.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane is sourced from PubChem (CID 177203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).