ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate

C20H28BrNO2S2 — CID 89263862

IUPACethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
SMILESCCCCCCCCC(Br)C(Sc1nc2ccccc2s1)C(=O)OCC
InChIInChI=1S/C20H28BrNO2S2/c1-3-5-6-7-8-9-12-15(21)18(19(23)24-4-2)26-20-22-16-13-10-11-14-17(16)25-20/h10-11,13-15,18H,3-9,12H2,1-2H3
InChIKeyQZXCABOFMAWIPV-UHFFFAOYSA-N
MW458.49 g/mol
LogP6.83
Rot. Bonds12

About ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate

ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate (PubChem CID 89263862) has the molecular formula C20H28BrNO2S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
PubChem CID89263862
Molecular FormulaC20H28BrNO2S2
Molecular Weight458.49 g/mol
Exact Mass457.07
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
SMILESCCCCCCCCC(Br)C(Sc1nc2ccccc2s1)C(=O)OCC
InChIInChI=1S/C20H28BrNO2S2/c1-3-5-6-7-8-9-12-15(21)18(19(23)24-4-2)26-20-22-16-13-10-11-14-17(16)25-20/h10-11,13-15,18H,3-9,12H2,1-2H3
InChIKeyQZXCABOFMAWIPV-UHFFFAOYSA-N
XLogP6.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
CID 59731212
1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate
CID 54243947
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate (CID 89263862) is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate is CCCCCCCCC(Br)C(Sc1nc2ccccc2s1)C(=O)OCC.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate?
The InChIKey is QZXCABOFMAWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO2S2/c1-3-5-6-7-8-9-12-15(21)18(19(23)24-4-2)26-20-22-16-13-10-11-14-17(16)25-20/h10-11,13-15,18H,3-9,12H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate?
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate has a molecular weight of 458.49 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate is sourced from PubChem (CID 89263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).