(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

C8H7BrFN2O4PS — CID 22280419

IUPAC(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESNc1nc2c(OCP(=O)(O)O)c(F)cc(Br)c2s1
InChIInChI=1S/C8H7BrFN2O4PS/c9-3-1-4(10)6(16-2-17(13,14)15)5-7(3)18-8(11)12-5/h1H,2H2,(H2,11,12)(H2,13,14,15)
InChIKeyDHCROQLNUMIILT-UHFFFAOYSA-N
MW357.10 g/mol
LogP2.29
Rot. Bonds3

About (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (PubChem CID 22280419) has the molecular formula C8H7BrFN2O4PS and a molecular weight of 357.10 g/mol. Its IUPAC name is (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
PubChem CID22280419
Molecular FormulaC8H7BrFN2O4PS
Molecular Weight357.10 g/mol
Exact Mass355.90
IUPAC Name(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESNc1nc2c(OCP(=O)(O)O)c(F)cc(Br)c2s1
InChIInChI=1S/C8H7BrFN2O4PS/c9-3-1-4(10)6(16-2-17(13,14)15)5-7(3)18-8(11)12-5/h1H,2H2,(H2,11,12)(H2,13,14,15)
InChIKeyDHCROQLNUMIILT-UHFFFAOYSA-N
XLogP2.29
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.10
LogP ≤ 52.29
H-Bond Donors ≤ 53
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-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The IUPAC name of (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (CID 22280419) is (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.
What is the SMILES notation for (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The canonical SMILES for (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is Nc1nc2c(OCP(=O)(O)O)c(F)cc(Br)c2s1.
What is the InChIKey of (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The InChIKey is DHCROQLNUMIILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN2O4PS/c9-3-1-4(10)6(16-2-17(13,14)15)5-7(3)18-8(11)12-5/h1H,2H2,(H2,11,12)(H2,13,14,15).
What are the key properties of (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid has a molecular weight of 357.10 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is sourced from PubChem (CID 22280419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).