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

C18H14FNO2S — CID 140990502

IUPAC6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESCc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1
InChIInChI=1S/C18H14FNO2S/c1-9-2-4-10(5-3-9)18-20-14-15(21)13-8-11(19)6-7-12(13)16(22)17(14)23-18/h2-8,15-16,21-22H,1H3
InChIKeyRMIOJPPTXLTOPY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.73
Rot. Bonds1

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

6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 140990502) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID140990502
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESCc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1
InChIInChI=1S/C18H14FNO2S/c1-9-2-4-10(5-3-9)18-20-14-15(21)13-8-11(19)6-7-12(13)16(22)17(14)23-18/h2-8,15-16,21-22H,1H3
InChIKeyRMIOJPPTXLTOPY-UHFFFAOYSA-N
XLogP3.73
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.73
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-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 140990502) is 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is Cc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1.
What is the InChIKey of 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is RMIOJPPTXLTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-9-2-4-10(5-3-9)18-20-14-15(21)13-8-11(19)6-7-12(13)16(22)17(14)23-18/h2-8,15-16,21-22H,1H3.
What are the key properties of 6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
6-fluoro-2-(4-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol has a molecular weight of 327.38 g/mol, XLogP of 3.73, 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-methylphenyl)-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 140990502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).