2-hexadecan-3-yl-1,3-benzothiazole

C23H37NS — CID 70411784

IUPAC2-hexadecan-3-yl-1,3-benzothiazole
SMILESCCCCCCCCCCCCCC(CC)c1nc2ccccc2s1
InChIInChI=1S/C23H37NS/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(4-2)23-24-21-18-15-16-19-22(21)25-23/h15-16,18-20H,3-14,17H2,1-2H3
InChIKeyHYZCIIHSJHDWCE-UHFFFAOYSA-N
MW359.62 g/mol
LogP8.49
Rot. Bonds14

About 2-hexadecan-3-yl-1,3-benzothiazole

2-hexadecan-3-yl-1,3-benzothiazole (PubChem CID 70411784) has the molecular formula C23H37NS and a molecular weight of 359.62 g/mol. Its IUPAC name is 2-hexadecan-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-hexadecan-3-yl-1,3-benzothiazole
PubChem CID70411784
Molecular FormulaC23H37NS
Molecular Weight359.62 g/mol
Exact Mass359.26
IUPAC Name2-hexadecan-3-yl-1,3-benzothiazole
SMILESCCCCCCCCCCCCCC(CC)c1nc2ccccc2s1
InChIInChI=1S/C23H37NS/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(4-2)23-24-21-18-15-16-19-22(21)25-23/h15-16,18-20H,3-14,17H2,1-2H3
InChIKeyHYZCIIHSJHDWCE-UHFFFAOYSA-N
XLogP8.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.62
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexadecan-3-yl-1,3-benzothiazole 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-[1-(4-methoxyphenyl)tridecyl]-1,3-benzothiazole
CID 176916341
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine
CID 43078478
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
octan-3-ylbenzene
CID 519547
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-3-yl-1,3-benzothiazole?
The IUPAC name of 2-hexadecan-3-yl-1,3-benzothiazole (CID 70411784) is 2-hexadecan-3-yl-1,3-benzothiazole.
What is the SMILES notation for 2-hexadecan-3-yl-1,3-benzothiazole?
The canonical SMILES for 2-hexadecan-3-yl-1,3-benzothiazole is CCCCCCCCCCCCCC(CC)c1nc2ccccc2s1.
What is the InChIKey of 2-hexadecan-3-yl-1,3-benzothiazole?
The InChIKey is HYZCIIHSJHDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NS/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(4-2)23-24-21-18-15-16-19-22(21)25-23/h15-16,18-20H,3-14,17H2,1-2H3.
What are the key properties of 2-hexadecan-3-yl-1,3-benzothiazole?
2-hexadecan-3-yl-1,3-benzothiazole has a molecular weight of 359.62 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-3-yl-1,3-benzothiazole is sourced from PubChem (CID 70411784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).