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

C9H7NO2S — CID 135897869

IUPAC4-(1,3-thiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nccs2)cc1O
InChIInChI=1S/C9H7NO2S/c11-7-2-1-6(5-8(7)12)9-10-3-4-13-9/h1-5,11-12H
InChIKeySDQYURXXIWPXCC-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.22
Rot. Bonds1

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

4-(1,3-thiazol-2-yl)benzene-1,2-diol (PubChem CID 135897869) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)benzene-1,2-diol
PubChem CID135897869
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name4-(1,3-thiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nccs2)cc1O
InChIInChI=1S/C9H7NO2S/c11-7-2-1-6(5-8(7)12)9-10-3-4-13-9/h1-5,11-12H
InChIKeySDQYURXXIWPXCC-UHFFFAOYSA-N
XLogP2.22
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(1,3-thiazol-2-yl)benzene-1,2-diol (CID 135897869) is 4-(1,3-thiazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1,3-thiazol-2-yl)benzene-1,2-diol is Oc1ccc(-c2nccs2)cc1O.
What is the InChIKey of 4-(1,3-thiazol-2-yl)benzene-1,2-diol?
The InChIKey is SDQYURXXIWPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-7-2-1-6(5-8(7)12)9-10-3-4-13-9/h1-5,11-12H.
What are the key properties of 4-(1,3-thiazol-2-yl)benzene-1,2-diol?
4-(1,3-thiazol-2-yl)benzene-1,2-diol has a molecular weight of 193.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135897869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).