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

C9H9ClNO4PS — CID 22280705

IUPAC(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2ncsc12
InChIInChI=1S/C9H9ClNO4PS/c1-5-6(10)2-7(15-4-16(12,13)14)8-9(5)17-3-11-8/h2-3H,4H2,1H3,(H2,12,13,14)
InChIKeyDPRVUVTXSYBPAS-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.77
Rot. Bonds3

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

(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (PubChem CID 22280705) has the molecular formula C9H9ClNO4PS and a molecular weight of 293.67 g/mol. Its IUPAC name is (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
PubChem CID22280705
Molecular FormulaC9H9ClNO4PS
Molecular Weight293.67 g/mol
Exact Mass292.97
IUPAC Name(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2ncsc12
InChIInChI=1S/C9H9ClNO4PS/c1-5-6(10)2-7(15-4-16(12,13)14)8-9(5)17-3-11-8/h2-3H,4H2,1H3,(H2,12,13,14)
InChIKeyDPRVUVTXSYBPAS-UHFFFAOYSA-N
XLogP2.77
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.77
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 (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The IUPAC name of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (CID 22280705) is (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.
What is the SMILES notation for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The canonical SMILES for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is Cc1c(Cl)cc(OCP(=O)(O)O)c2ncsc12.
What is the InChIKey of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The InChIKey is DPRVUVTXSYBPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClNO4PS/c1-5-6(10)2-7(15-4-16(12,13)14)8-9(5)17-3-11-8/h2-3H,4H2,1H3,(H2,12,13,14).
What are the key properties of (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
(6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid has a molecular weight of 293.67 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is sourced from PubChem (CID 22280705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).