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

C16H13N3O2S — CID 167699514

IUPAC4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen
SMILESOc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1.[H][H]
InChIInChI=1S/C16H11N3O2S.H2/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);1H
InChIKeyYDWPHPIUCFTVEM-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.01
Rot. Bonds2

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

4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen (PubChem CID 167699514) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen
PubChem CID167699514
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen
SMILESOc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1.[H][H]
InChIInChI=1S/C16H11N3O2S.H2/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);1H
InChIKeyYDWPHPIUCFTVEM-UHFFFAOYSA-N
XLogP4.01
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen (CID 167699514) is 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen is Oc1ccc(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1.[H][H].
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen?
The InChIKey is YDWPHPIUCFTVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S.H2/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);1H.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen?
4-[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]benzene-1,3-diol;molecular hydrogen has a molecular weight of 311.37 g/mol, XLogP of 4.01, 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;molecular hydrogen is sourced from PubChem (CID 167699514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).