6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

C17H12FNO2S — CID 140990425

IUPAC6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2cc(F)ccc2C(O)c2sc(-c3ccccc3)nc21
InChIInChI=1S/C17H12FNO2S/c18-10-6-7-11-12(8-10)14(20)13-16(15(11)21)22-17(19-13)9-4-2-1-3-5-9/h1-8,14-15,20-21H
InChIKeyIZAKFNHDMRUXCA-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.43
Rot. Bonds1

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

6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990425) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990425
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2cc(F)ccc2C(O)c2sc(-c3ccccc3)nc21
InChIInChI=1S/C17H12FNO2S/c18-10-6-7-11-12(8-10)14(20)13-16(15(11)21)22-17(19-13)9-4-2-1-3-5-9/h1-8,14-15,20-21H
InChIKeyIZAKFNHDMRUXCA-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 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990425) is 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is OC1c2cc(F)ccc2C(O)c2sc(-c3ccccc3)nc21.
What is the InChIKey of 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is IZAKFNHDMRUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-10-6-7-11-12(8-10)14(20)13-16(15(11)21)22-17(19-13)9-4-2-1-3-5-9/h1-8,14-15,20-21H.
What are the key properties of 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
6-fluoro-2-phenyl-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 6-fluoro-2-phenyl-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).