[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid

C8H7BrN3O4PS — CID 23907634

IUPAC[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
SMILESO=C(Nc1nc2ccc(Br)cc2s1)NP(=O)(O)O
InChIInChI=1S/C8H7BrN3O4PS/c9-4-1-2-5-6(3-4)18-8(10-5)11-7(13)12-17(14,15)16/h1-3H,(H4,10,11,12,13,14,15,16)
InChIKeyYHZWURDQBPLYSF-UHFFFAOYSA-N
MW352.11 g/mol
LogP2.27
Rot. Bonds2

About [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid

[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid (PubChem CID 23907634) has the molecular formula C8H7BrN3O4PS and a molecular weight of 352.11 g/mol. Its IUPAC name is [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid.

Molecular Properties

Compound Name[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
PubChem CID23907634
Molecular FormulaC8H7BrN3O4PS
Molecular Weight352.11 g/mol
Exact Mass350.91
IUPAC Name[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
SMILESO=C(Nc1nc2ccc(Br)cc2s1)NP(=O)(O)O
InChIInChI=1S/C8H7BrN3O4PS/c9-4-1-2-5-6(3-4)18-8(10-5)11-7(13)12-17(14,15)16/h1-3H,(H4,10,11,12,13,14,15,16)
InChIKeyYHZWURDQBPLYSF-UHFFFAOYSA-N
XLogP2.27
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
N-(6-bromo-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952277
N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(hydroxymethyl)benzamide
CID 130288197
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The IUPAC name of [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid (CID 23907634) is [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid.
What is the SMILES notation for [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The canonical SMILES for [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid is O=C(Nc1nc2ccc(Br)cc2s1)NP(=O)(O)O.
What is the InChIKey of [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
The InChIKey is YHZWURDQBPLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN3O4PS/c9-4-1-2-5-6(3-4)18-8(10-5)11-7(13)12-17(14,15)16/h1-3H,(H4,10,11,12,13,14,15,16).
What are the key properties of [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid?
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid has a molecular weight of 352.11 g/mol, XLogP of 2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid is sourced from PubChem (CID 23907634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).