(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid

C21H13NO6S — CID 172909659

IUPAC(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid
SMILESO=C(S)NOc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H13NO6S/c23-11-5-7-15-17(9-11)26-18-10-12(28-22-20(25)29)6-8-16(18)21(15)14-4-2-1-3-13(14)19(24)27-21/h1-10,23H,(H2,22,25,29)
InChIKeyPUQQBNGWUKSTLB-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.89
Rot. Bonds2

About (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid (PubChem CID 172909659) has the molecular formula C21H13NO6S and a molecular weight of 407.40 g/mol. Its IUPAC name is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid.

Molecular Properties

Compound Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid
PubChem CID172909659
Molecular FormulaC21H13NO6S
Molecular Weight407.40 g/mol
Exact Mass407.05
IUPAC Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid
SMILESO=C(S)NOc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H13NO6S/c23-11-5-7-15-17(9-11)26-18-10-12(28-22-20(25)29)6-8-16(18)21(15)14-4-2-1-3-13(14)19(24)27-21/h1-10,23H,(H2,22,25,29)
InChIKeyPUQQBNGWUKSTLB-UHFFFAOYSA-N
XLogP3.89
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid?
The IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid (CID 172909659) is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid.
What is the SMILES notation for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid?
The canonical SMILES for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid is O=C(S)NOc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid?
The InChIKey is PUQQBNGWUKSTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO6S/c23-11-5-7-15-17(9-11)26-18-10-12(28-22-20(25)29)6-8-16(18)21(15)14-4-2-1-3-13(14)19(24)27-21/h1-10,23H,(H2,22,25,29).
What are the key properties of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid?
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid has a molecular weight of 407.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxycarbamothioic S-acid is sourced from PubChem (CID 172909659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).