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

C₁₄H₈FNO₂S — CID 11694720

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 Name: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
• PubChem CID: 11694720
• Molecular Formula: C₁₄H₈FNO₂S
• Molecular Weight: 273.29 g/mol
• Exact Mass: 273.03
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
• SMILES: Fc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
• InChI: 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
• InChIKey: AANCATSPMWXGPI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.29
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 11694720 — identifiers, structure, computed properties (public domain)

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