[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid

C8H7BrNO4PS2 — CID 22280500

IUPAC[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
SMILESCSc1sc(Br)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C8H7BrNO4PS2/c1-16-7-5(10-8(9)17-7)6-4(2-3-14-6)15(11,12)13/h2-3H,1H3,(H2,11,12,13)
InChIKeyULIZELBJGAGNRP-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.69
Rot. Bonds3

About [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid

[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid (PubChem CID 22280500) has the molecular formula C8H7BrNO4PS2 and a molecular weight of 356.16 g/mol. Its IUPAC name is [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
PubChem CID22280500
Molecular FormulaC8H7BrNO4PS2
Molecular Weight356.16 g/mol
Exact Mass354.87
IUPAC Name[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid
SMILESCSc1sc(Br)nc1-c1occc1P(=O)(O)O
InChIInChI=1S/C8H7BrNO4PS2/c1-16-7-5(10-8(9)17-7)6-4(2-3-14-6)15(11,12)13/h2-3H,1H3,(H2,11,12,13)
InChIKeyULIZELBJGAGNRP-UHFFFAOYSA-N
XLogP2.69
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid?
The IUPAC name of [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid (CID 22280500) is [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid.
What is the SMILES notation for [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid?
The canonical SMILES for [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid is CSc1sc(Br)nc1-c1occc1P(=O)(O)O.
What is the InChIKey of [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid?
The InChIKey is ULIZELBJGAGNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrNO4PS2/c1-16-7-5(10-8(9)17-7)6-4(2-3-14-6)15(11,12)13/h2-3H,1H3,(H2,11,12,13).
What are the key properties of [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid?
[2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid has a molecular weight of 356.16 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-5-methylsulfanyl-1,3-thiazol-4-yl)furan-3-yl]phosphonic acid is sourced from PubChem (CID 22280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).