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

C10H8N2O4S — CID 104571121

IUPAC2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c1-5(10(13)14)6-2-3-7-8(11-4-17-7)9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyVEQZLMRGBMFXJV-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.39
Rot. Bonds3

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

2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid (PubChem CID 104571121) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid
PubChem CID104571121
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4S/c1-5(10(13)14)6-2-3-7-8(11-4-17-7)9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyVEQZLMRGBMFXJV-UHFFFAOYSA-N
XLogP2.39
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid?
The IUPAC name of 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid (CID 104571121) is 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid is CC(C(=O)O)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid?
The InChIKey is VEQZLMRGBMFXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-5(10(13)14)6-2-3-7-8(11-4-17-7)9(6)12(15)16/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid?
2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid has a molecular weight of 252.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid is sourced from PubChem (CID 104571121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).