4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol

C9H8N2O2S — CID 762762

IUPAC4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
SMILESNc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C9H8N2O2S/c10-9-11-6(4-14-9)5-1-2-7(12)8(13)3-5/h1-4,12-13H,(H2,10,11)
InChIKeyBXERITWATISKIF-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.80
Rot. Bonds1

About 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol

4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol (PubChem CID 762762) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
PubChem CID762762
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol
SMILESNc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C9H8N2O2S/c10-9-11-6(4-14-9)5-1-2-7(12)8(13)3-5/h1-4,12-13H,(H2,10,11)
InChIKeyBXERITWATISKIF-UHFFFAOYSA-N
XLogP1.80
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol (CID 762762) is 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol is Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol?
The InChIKey is BXERITWATISKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-9-11-6(4-14-9)5-1-2-7(12)8(13)3-5/h1-4,12-13H,(H2,10,11).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol?
4-(2-amino-1,3-thiazol-4-yl)benzene-1,2-diol has a molecular weight of 208.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 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)benzene-1,2-diol is sourced from PubChem (CID 762762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).