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

C9H8N2O3S2 — CID 88812082

IUPAC4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESNc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1
InChIInChI=1S/C9H8N2O3S2/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14)
InChIKeyVPEDXIOKIIHHJF-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.64
Rot. Bonds2

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

4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid (PubChem CID 88812082) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
PubChem CID88812082
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESNc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1
InChIInChI=1S/C9H8N2O3S2/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14)
InChIKeyVPEDXIOKIIHHJF-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'}

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Related Compounds

4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
CID 118293667
4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-amine
CID 2756846
2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 22761566
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
CID 18526481
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 43173625
4-(2-amino-1,3-thiazol-4-yl)-N'-hydroxybenzenecarboximidamide
CID 16773762
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
4-[2,5-diamino-3,4,6-tris(4-sulfophenyl)phenyl]benzenesulfonic acid
CID 123260727
2-amino-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
CID 174235291
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid (CID 88812082) is 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid is Nc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
The InChIKey is VPEDXIOKIIHHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)16(12,13)14/h1-5H,(H2,10,11)(H,12,13,14).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid?
4-(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 4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid is sourced from PubChem (CID 88812082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).