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

C9H10ClN2O4PS — CID 22280579

IUPAC(2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2nc(N)sc12
InChIInChI=1S/C9H10ClN2O4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,11,12)(H2,13,14,15)
InChIKeyZNJWGCKWSJCCRA-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.35
Rot. Bonds3

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

(2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (PubChem CID 22280579) has the molecular formula C9H10ClN2O4PS and a molecular weight of 308.68 g/mol. Its IUPAC name is (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
PubChem CID22280579
Molecular FormulaC9H10ClN2O4PS
Molecular Weight308.68 g/mol
Exact Mass307.98
IUPAC Name(2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCc1c(Cl)cc(OCP(=O)(O)O)c2nc(N)sc12
InChIInChI=1S/C9H10ClN2O4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,11,12)(H2,13,14,15)
InChIKeyZNJWGCKWSJCCRA-UHFFFAOYSA-N
XLogP2.35
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.35
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-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The IUPAC name of (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (CID 22280579) is (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.
What is the SMILES notation for (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The canonical SMILES for (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is Cc1c(Cl)cc(OCP(=O)(O)O)c2nc(N)sc12.
What is the InChIKey of (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The InChIKey is ZNJWGCKWSJCCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN2O4PS/c1-4-5(10)2-6(16-3-17(13,14)15)7-8(4)18-9(11)12-7/h2H,3H2,1H3,(H2,11,12)(H2,13,14,15).
What are the key properties of (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
(2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid has a molecular weight of 308.68 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-7-methyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is sourced from PubChem (CID 22280579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).