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

C17H11F2NO2S — CID 140990467

IUPAC2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3ccc(F)cc3F)nc21
InChIInChI=1S/C17H11F2NO2S/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7,14-15,21-22H
InChIKeyAXUITLWUBXWIEF-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.57
Rot. Bonds1

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

2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990467) has the molecular formula C17H11F2NO2S and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990467
Molecular FormulaC17H11F2NO2S
Molecular Weight331.34 g/mol
Exact Mass331.05
IUPAC Name2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESOC1c2ccccc2C(O)c2sc(-c3ccc(F)cc3F)nc21
InChIInChI=1S/C17H11F2NO2S/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7,14-15,21-22H
InChIKeyAXUITLWUBXWIEF-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 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990467) is 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is OC1c2ccccc2C(O)c2sc(-c3ccc(F)cc3F)nc21.
What is the InChIKey of 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is AXUITLWUBXWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO2S/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7,14-15,21-22H.
What are the key properties of 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
2-(2,4-difluorophenyl)-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 2-(2,4-difluorophenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).