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'}

Analyze 2-octadecanoyl-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-chlorophenyl)propanoyl]-1,2-benzothiazol-3-one
CID 118724030
2-[2-(2-chlorophenyl)acetyl]-1,2-benzothiazol-3-one
CID 118724017
2-pentadecanoylphthalazin-1-one
CID 139700685
N-[(4-fluorophenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
CID 71659900
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
CID 10828631
1-docosanoylpyrrolidine-2,5-dione
CID 149150583
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925
2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
CID 104549044
2-(5-bromopentyl)-1,2-benzothiazol-3-one
CID 71347664
1-pyrrol-1-yltetradecan-1-one
CID 91591634

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).