3-undecyl-1,3-benzothiazol-2-one

C18H27NOS — CID 18823318

IUPAC3-undecyl-1,3-benzothiazol-2-one
SMILESCCCCCCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C18H27NOS/c1-2-3-4-5-6-7-8-9-12-15-19-16-13-10-11-14-17(16)21-18(19)20/h10-11,13-14H,2-9,12,15H2,1H3
InChIKeyQAUBJZZOMFTKLB-UHFFFAOYSA-N
MW305.49 g/mol
LogP5.59
Rot. Bonds10

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

3-undecyl-1,3-benzothiazol-2-one (PubChem CID 18823318) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-undecyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-undecyl-1,3-benzothiazol-2-one
PubChem CID18823318
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-undecyl-1,3-benzothiazol-2-one
SMILESCCCCCCCCCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C18H27NOS/c1-2-3-4-5-6-7-8-9-12-15-19-16-13-10-11-14-17(16)21-18(19)20/h10-11,13-14H,2-9,12,15H2,1H3
InChIKeyQAUBJZZOMFTKLB-UHFFFAOYSA-N
XLogP5.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-undecyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-undecyl-1,3-benzothiazol-2-one (CID 18823318) is 3-undecyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-undecyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-undecyl-1,3-benzothiazol-2-one is CCCCCCCCCCCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-undecyl-1,3-benzothiazol-2-one?
The InChIKey is QAUBJZZOMFTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-3-4-5-6-7-8-9-12-15-19-16-13-10-11-14-17(16)21-18(19)20/h10-11,13-14H,2-9,12,15H2,1H3.
What are the key properties of 3-undecyl-1,3-benzothiazol-2-one?
3-undecyl-1,3-benzothiazol-2-one has a molecular weight of 305.49 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 18823318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).