(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

C9H8Cl2NO4PS — CID 22280708

IUPAC(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2nc(Cl)sc12
InChIInChI=1S/C9H8Cl2NO4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,13,14,15)
InChIKeySLSFQIFVHJNAHB-UHFFFAOYSA-N
MW328.11 g/mol
LogP3.43
Rot. Bonds3

About (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (PubChem CID 22280708) has the molecular formula C9H8Cl2NO4PS and a molecular weight of 328.11 g/mol. Its IUPAC name is (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
PubChem CID22280708
Molecular FormulaC9H8Cl2NO4PS
Molecular Weight328.11 g/mol
Exact Mass326.93
IUPAC Name(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2nc(Cl)sc12
InChIInChI=1S/C9H8Cl2NO4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,13,14,15)
InChIKeySLSFQIFVHJNAHB-UHFFFAOYSA-N
XLogP3.43
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The IUPAC name of (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (CID 22280708) is (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.
What is the SMILES notation for (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The canonical SMILES for (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is Cc1c(Cl)cc(OCP(=O)(O)O)c2nc(Cl)sc12.
What is the InChIKey of (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The InChIKey is SLSFQIFVHJNAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2NO4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,13,14,15).
What are the key properties of (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
(2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid has a molecular weight of 328.11 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is sourced from PubChem (CID 22280708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).