2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole

C14H8FNO2S — CID 11694720

IUPAC2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
SMILESFc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C14H8FNO2S/c15-9-2-4-13-10(6-9)16-14(19-13)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2
InChIKeyAANCATSPMWXGPI-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.83
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole

2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole (PubChem CID 11694720) has the molecular formula C14H8FNO2S and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
PubChem CID11694720
Molecular FormulaC14H8FNO2S
Molecular Weight273.29 g/mol
Exact Mass273.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
SMILESFc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C14H8FNO2S/c15-9-2-4-13-10(6-9)16-14(19-13)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2
InChIKeyAANCATSPMWXGPI-UHFFFAOYSA-N
XLogP3.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole (CID 11694720) is 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole is Fc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole?
The InChIKey is AANCATSPMWXGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2S/c15-9-2-4-13-10(6-9)16-14(19-13)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole?
2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole has a molecular weight of 273.29 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 11694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).