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

C17H11F2NO2S — CID 140990451

IUPAC6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2cc(F)ccc2C(O)c2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C17H11F2NO2S/c18-9-3-1-8(2-4-9)17-20-13-14(21)12-7-10(19)5-6-11(12)15(22)16(13)23-17/h1-7,14-15,21-22H
InChIKeyLLLSDAHWNMBKGO-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.57
Rot. Bonds1

About 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990451) has the molecular formula C17H11F2NO2S and a molecular weight of 331.34 g/mol. Its IUPAC name is 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990451
Molecular FormulaC17H11F2NO2S
Molecular Weight331.34 g/mol
Exact Mass331.05
IUPAC Name6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2cc(F)ccc2C(O)c2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C17H11F2NO2S/c18-9-3-1-8(2-4-9)17-20-13-14(21)12-7-10(19)5-6-11(12)15(22)16(13)23-17/h1-7,14-15,21-22H
InChIKeyLLLSDAHWNMBKGO-UHFFFAOYSA-N
XLogP3.57
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990451) is 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is OC1c2cc(F)ccc2C(O)c2sc(-c3ccc(F)cc3)nc21.
What is the InChIKey of 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is LLLSDAHWNMBKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO2S/c18-9-3-1-8(2-4-9)17-20-13-14(21)12-7-10(19)5-6-11(12)15(22)16(13)23-17/h1-7,14-15,21-22H.
What are the key properties of 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol has a molecular weight of 331.34 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(4-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).