2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

C17H12FNO2S — CID 140990521

IUPAC2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3cccc(F)c3)nc21
InChIInChI=1S/C17H12FNO2S/c18-10-5-3-4-9(8-10)17-19-13-14(20)11-6-1-2-7-12(11)15(21)16(13)22-17/h1-8,14-15,20-21H
InChIKeyVKZUTMTYAQOPJE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.43
Rot. Bonds1

About 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990521) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990521
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3cccc(F)c3)nc21
InChIInChI=1S/C17H12FNO2S/c18-10-5-3-4-9(8-10)17-19-13-14(20)11-6-1-2-7-12(11)15(21)16(13)22-17/h1-8,14-15,20-21H
InChIKeyVKZUTMTYAQOPJE-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990521) is 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is OC1c2ccccc2C(O)c2sc(-c3cccc(F)c3)nc21.
What is the InChIKey of 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is VKZUTMTYAQOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-10-5-3-4-9(8-10)17-19-13-14(20)11-6-1-2-7-12(11)15(21)16(13)22-17/h1-8,14-15,20-21H.
What are the key properties of 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol has a molecular weight of 313.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).