[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid

C10H10N2O3S2 — CID 88725864

IUPAC[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid
SMILESNc1cccc(CS(=O)(=O)O)c1-c1nccs1
InChIInChI=1S/C10H10N2O3S2/c11-8-3-1-2-7(6-17(13,14)15)9(8)10-12-4-5-16-10/h1-5H,6,11H2,(H,13,14,15)
InChIKeyXDQBWVKCUPMFOZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.78
Rot. Bonds3

About [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid

[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid (PubChem CID 88725864) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid
PubChem CID88725864
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Name[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid
SMILESNc1cccc(CS(=O)(=O)O)c1-c1nccs1
InChIInChI=1S/C10H10N2O3S2/c11-8-3-1-2-7(6-17(13,14)15)9(8)10-12-4-5-16-10/h1-5H,6,11H2,(H,13,14,15)
InChIKeyXDQBWVKCUPMFOZ-UHFFFAOYSA-N
XLogP1.78
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid?
The IUPAC name of [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid (CID 88725864) is [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid.
What is the SMILES notation for [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid?
The canonical SMILES for [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid is Nc1cccc(CS(=O)(=O)O)c1-c1nccs1.
What is the InChIKey of [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid?
The InChIKey is XDQBWVKCUPMFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c11-8-3-1-2-7(6-17(13,14)15)9(8)10-12-4-5-16-10/h1-5H,6,11H2,(H,13,14,15).
What are the key properties of [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid?
[3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid has a molecular weight of 270.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(1,3-thiazol-2-yl)phenyl]methanesulfonic acid is sourced from PubChem (CID 88725864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).