(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid

C11H9BrNO4PS — CID 46231158

IUPAC(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid
SMILESO=P(O)(O)COc1cccc2c1-c1nc(Br)sc1C2
InChIInChI=1S/C11H9BrNO4PS/c12-11-13-10-8(19-11)4-6-2-1-3-7(9(6)10)17-5-18(14,15)16/h1-3H,4-5H2,(H2,14,15,16)
InChIKeyLBMVGDXARSKAAT-UHFFFAOYSA-N
MW362.14 g/mol
LogP2.99
Rot. Bonds3

About (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid

(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid (PubChem CID 46231158) has the molecular formula C11H9BrNO4PS and a molecular weight of 362.14 g/mol. Its IUPAC name is (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid
PubChem CID46231158
Molecular FormulaC11H9BrNO4PS
Molecular Weight362.14 g/mol
Exact Mass360.92
IUPAC Name(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid
SMILESO=P(O)(O)COc1cccc2c1-c1nc(Br)sc1C2
InChIInChI=1S/C11H9BrNO4PS/c12-11-13-10-8(19-11)4-6-2-1-3-7(9(6)10)17-5-18(14,15)16/h1-3H,4-5H2,(H2,14,15,16)
InChIKeyLBMVGDXARSKAAT-UHFFFAOYSA-N
XLogP2.99
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid?
The IUPAC name of (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid (CID 46231158) is (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid.
What is the SMILES notation for (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid?
The canonical SMILES for (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid is O=P(O)(O)COc1cccc2c1-c1nc(Br)sc1C2.
What is the InChIKey of (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid?
The InChIKey is LBMVGDXARSKAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrNO4PS/c12-11-13-10-8(19-11)4-6-2-1-3-7(9(6)10)17-5-18(14,15)16/h1-3H,4-5H2,(H2,14,15,16).
What are the key properties of (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid?
(2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid has a molecular weight of 362.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4H-indeno[1,2-d][1,3]thiazol-8-yl)oxymethylphosphonic acid is sourced from PubChem (CID 46231158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).