(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid

C8H7ClNO3PS — CID 122438694

IUPAC(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
SMILESO=P(O)(O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C8H7ClNO3PS/c9-5-1-2-6-7(3-5)15-8(10-6)4-14(11,12)13/h1-3H,4H2,(H2,11,12,13)
InChIKeyUQZPOKNRBGDERD-UHFFFAOYSA-N
MW263.64 g/mol
LogP2.63
Rot. Bonds2

About (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid

(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid (PubChem CID 122438694) has the molecular formula C8H7ClNO3PS and a molecular weight of 263.64 g/mol. Its IUPAC name is (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid.

Molecular Properties

Compound Name(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
PubChem CID122438694
Molecular FormulaC8H7ClNO3PS
Molecular Weight263.64 g/mol
Exact Mass262.96
IUPAC Name(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
SMILESO=P(O)(O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C8H7ClNO3PS/c9-5-1-2-6-7(3-5)15-8(10-6)4-14(11,12)13/h1-3H,4H2,(H2,11,12,13)
InChIKeyUQZPOKNRBGDERD-UHFFFAOYSA-N
XLogP2.63
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 79525109
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
CID 79529056
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid?
The IUPAC name of (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid (CID 122438694) is (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid.
What is the SMILES notation for (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid?
The canonical SMILES for (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid is O=P(O)(O)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid?
The InChIKey is UQZPOKNRBGDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClNO3PS/c9-5-1-2-6-7(3-5)15-8(10-6)4-14(11,12)13/h1-3H,4H2,(H2,11,12,13).
What are the key properties of (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid?
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid has a molecular weight of 263.64 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid is sourced from PubChem (CID 122438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).