4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

C16H11N3O2S — CID 678269

IUPAC4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H11N3O2S/c20-9-5-6-10(13(21)7-9)15-11(8-17-19-15)16-18-12-3-1-2-4-14(12)22-16/h1-8,20-21H,(H,17,19)
InChIKeyKUEDPQPSINBLKI-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.76
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 678269) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID678269
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H11N3O2S/c20-9-5-6-10(13(21)7-9)15-11(8-17-19-15)16-18-12-3-1-2-4-14(12)22-16/h1-8,20-21H,(H,17,19)
InChIKeyKUEDPQPSINBLKI-UHFFFAOYSA-N
XLogP3.76
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol 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 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (CID 678269) is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is KUEDPQPSINBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c20-9-5-6-10(13(21)7-9)15-11(8-17-19-15)16-18-12-3-1-2-4-14(12)22-16/h1-8,20-21H,(H,17,19).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 309.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 678269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).