4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol

C14H11NO2S — CID 137243374

IUPAC4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol
SMILESOc1ccc(C2=Nc3ccccc3CS2)c(O)c1
InChIInChI=1S/C14H11NO2S/c16-10-5-6-11(13(17)7-10)14-15-12-4-2-1-3-9(12)8-18-14/h1-7,16-17H,8H2
InChIKeyHROQTXGBXYLDNK-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.42
Rot. Bonds1

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

4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol (PubChem CID 137243374) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol
PubChem CID137243374
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol
SMILESOc1ccc(C2=Nc3ccccc3CS2)c(O)c1
InChIInChI=1S/C14H11NO2S/c16-10-5-6-11(13(17)7-10)14-15-12-4-2-1-3-9(12)8-18-14/h1-7,16-17H,8H2
InChIKeyHROQTXGBXYLDNK-UHFFFAOYSA-N
XLogP3.42
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol (CID 137243374) is 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol is Oc1ccc(C2=Nc3ccccc3CS2)c(O)c1.
What is the InChIKey of 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol?
The InChIKey is HROQTXGBXYLDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-10-5-6-11(13(17)7-10)14-15-12-4-2-1-3-9(12)8-18-14/h1-7,16-17H,8H2.
What are the key properties of 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol?
4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol has a molecular weight of 257.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-3,1-benzothiazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 137243374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).