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

C17H12FNO2S — CID 140990468

IUPAC2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3ccccc3F)nc21
InChIInChI=1S/C17H12FNO2S/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8,14-15,20-21H
InChIKeyPMGRSYGYNQTMLE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.43
Rot. Bonds1

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

2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990468) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990468
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3ccccc3F)nc21
InChIInChI=1S/C17H12FNO2S/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8,14-15,20-21H
InChIKeyPMGRSYGYNQTMLE-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-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990468) is 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is OC1c2ccccc2C(O)c2sc(-c3ccccc3F)nc21.
What is the InChIKey of 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is PMGRSYGYNQTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-12-8-4-3-7-11(12)17-19-13-14(20)9-5-1-2-6-10(9)15(21)16(13)22-17/h1-8,14-15,20-21H.
What are the key properties of 2-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
2-(2-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-(2-fluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).