2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid

C13H13N3O4S — CID 116681905

IUPAC2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C13H13N3O4S/c1-7(13(17)18)8-4-15(5-8)9-2-3-10-11(14-6-21-10)12(9)16(19)20/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyWFZZLHZQHJLQPK-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.36
Rot. Bonds4

About 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid

2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid (PubChem CID 116681905) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
PubChem CID116681905
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C13H13N3O4S/c1-7(13(17)18)8-4-15(5-8)9-2-3-10-11(14-6-21-10)12(9)16(19)20/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyWFZZLHZQHJLQPK-UHFFFAOYSA-N
XLogP2.36
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic 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-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid (CID 116681905) is 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(c2ccc3scnc3c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid?
The InChIKey is WFZZLHZQHJLQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(13(17)18)8-4-15(5-8)9-2-3-10-11(14-6-21-10)12(9)16(19)20/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid?
2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).