1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one

C16H19NO2S — CID 63951362

IUPAC1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one
SMILESO=C(CCC1CCCCO1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H19NO2S/c18-12(8-9-13-5-3-4-10-19-13)11-16-17-14-6-1-2-7-15(14)20-16/h1-2,6-7,13H,3-5,8-11H2
InChIKeyHCCKCDGSBRYNSC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.76
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one

1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one (PubChem CID 63951362) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one
PubChem CID63951362
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one
SMILESO=C(CCC1CCCCO1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H19NO2S/c18-12(8-9-13-5-3-4-10-19-13)11-16-17-14-6-1-2-7-15(14)20-16/h1-2,6-7,13H,3-5,8-11H2
InChIKeyHCCKCDGSBRYNSC-UHFFFAOYSA-N
XLogP3.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-oxan-2-yl]methoxy]acetamide
CID 124758955
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(oxolan-2-yl)butan-2-one
CID 115787037
1-(furan-2-yl)-4-(oxan-2-yl)butan-2-one
CID 115795730
4-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 115786489
3-(oxan-2-yl)-1-quinolin-3-ylpropan-1-one
CID 114963138
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 104520090
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
CID 114966118

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one (CID 63951362) is 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one is O=C(CCC1CCCCO1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one?
The InChIKey is HCCKCDGSBRYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-12(8-9-13-5-3-4-10-19-13)11-16-17-14-6-1-2-7-15(14)20-16/h1-2,6-7,13H,3-5,8-11H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one?
1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one has a molecular weight of 289.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one is sourced from PubChem (CID 63951362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).