2-octadecanoyl-1,2-benzothiazol-3-one

C25H39NO2S — CID 123960050

IUPAC2-octadecanoyl-1,2-benzothiazol-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)n1sc2ccccc2c1=O
InChIInChI=1S/C25H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-25(28)22-19-17-18-20-23(22)29-26/h17-20H,2-16,21H2,1H3
InChIKeyXSGGUYQVRLUCFQ-UHFFFAOYSA-N
MW417.66 g/mol
LogP7.96
Rot. Bonds16

About 2-octadecanoyl-1,2-benzothiazol-3-one

2-octadecanoyl-1,2-benzothiazol-3-one (PubChem CID 123960050) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is 2-octadecanoyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-octadecanoyl-1,2-benzothiazol-3-one
PubChem CID123960050
Molecular FormulaC25H39NO2S
Molecular Weight417.66 g/mol
Exact Mass417.27
IUPAC Name2-octadecanoyl-1,2-benzothiazol-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)n1sc2ccccc2c1=O
InChIInChI=1S/C25H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-25(28)22-19-17-18-20-23(22)29-26/h17-20H,2-16,21H2,1H3
InChIKeyXSGGUYQVRLUCFQ-UHFFFAOYSA-N
XLogP7.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octadecanoyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-octadecanoyl-1,2-benzothiazol-3-one (CID 123960050) is 2-octadecanoyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-octadecanoyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-octadecanoyl-1,2-benzothiazol-3-one is CCCCCCCCCCCCCCCCCC(=O)n1sc2ccccc2c1=O.
What is the InChIKey of 2-octadecanoyl-1,2-benzothiazol-3-one?
The InChIKey is XSGGUYQVRLUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-25(28)22-19-17-18-20-23(22)29-26/h17-20H,2-16,21H2,1H3.
What are the key properties of 2-octadecanoyl-1,2-benzothiazol-3-one?
2-octadecanoyl-1,2-benzothiazol-3-one has a molecular weight of 417.66 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecanoyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 123960050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).