2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid

C9H8N2O3S2 — CID 22761566

IUPAC2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESNc1nc(-c2ccccc2S(=O)(=O)O)cs1
InChIInChI=1S/C9H8N2O3S2/c10-9-11-7(5-15-9)6-3-1-2-4-8(6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14)
InChIKeyOAVJTNJQTFTWPS-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.64
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid

2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid (PubChem CID 22761566) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
PubChem CID22761566
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESNc1nc(-c2ccccc2S(=O)(=O)O)cs1
InChIInChI=1S/C9H8N2O3S2/c10-9-11-7(5-15-9)6-3-1-2-4-8(6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14)
InChIKeyOAVJTNJQTFTWPS-UHFFFAOYSA-N
XLogP1.64
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic 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-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid (CID 22761566) is 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid is Nc1nc(-c2ccccc2S(=O)(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The InChIKey is OAVJTNJQTFTWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c10-9-11-7(5-15-9)6-3-1-2-4-8(6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid has a molecular weight of 256.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid is sourced from PubChem (CID 22761566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).