dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C21H31NO2S2 — CID 4149721

IUPACdodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H31NO2S2/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)17-25-21-22-18-14-11-12-15-19(18)26-21/h11-12,14-15H,2-10,13,16-17H2,1H3
InChIKeyLOVMHTOJFJDXFG-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.85
Rot. Bonds14

About dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 4149721) has the molecular formula C21H31NO2S2 and a molecular weight of 393.62 g/mol. Its IUPAC name is dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namedodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID4149721
Molecular FormulaC21H31NO2S2
Molecular Weight393.62 g/mol
Exact Mass393.18
IUPAC Namedodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H31NO2S2/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)17-25-21-22-18-14-11-12-15-19(18)26-21/h11-12,14-15H,2-10,13,16-17H2,1H3
InChIKeyLOVMHTOJFJDXFG-UHFFFAOYSA-N
XLogP6.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
hexadecyl 2-phenylsulfanylacetate
CID 531636
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 4149721) is dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is CCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is LOVMHTOJFJDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S2/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)17-25-21-22-18-14-11-12-15-19(18)26-21/h11-12,14-15H,2-10,13,16-17H2,1H3.
What are the key properties of dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 393.62 g/mol, XLogP of 6.85, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 4149721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).