3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one

C17H15NO2S — CID 60623850

IUPAC3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-11(19)12(2)20-14-9-7-13(8-10-14)17-18-15-5-3-4-6-16(15)21-17/h3-10,12H,1-2H3
InChIKeyRAGSJTIFMYAXLV-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.32
Rot. Bonds4

About 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one

3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one (PubChem CID 60623850) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one
PubChem CID60623850
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-11(19)12(2)20-14-9-7-13(8-10-14)17-18-15-5-3-4-6-16(15)21-17/h3-10,12H,1-2H3
InChIKeyRAGSJTIFMYAXLV-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one (CID 60623850) is 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one?
The InChIKey is RAGSJTIFMYAXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11(19)12(2)20-14-9-7-13(8-10-14)17-18-15-5-3-4-6-16(15)21-17/h3-10,12H,1-2H3.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one?
3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one has a molecular weight of 297.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one is sourced from PubChem (CID 60623850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).