2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole

C22H26N2OS3 — CID 159562936

IUPAC2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
SMILESCCCCCCOc1nc2ccccc2s1.CCSc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS.C9H9NS2/c1-2-3-4-7-10-15-13-14-11-8-5-6-9-12(11)16-13;1-2-11-9-10-7-5-3-4-6-8(7)12-9/h5-6,8-9H,2-4,7,10H2,1H3;3-6H,2H2,1H3
InChIKeyMGVQSCHLTNJIJO-UHFFFAOYSA-N
MW430.66 g/mol
LogP7.66
Rot. Bonds8

About 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole

2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole (PubChem CID 159562936) has the molecular formula C22H26N2OS3 and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
PubChem CID159562936
Molecular FormulaC22H26N2OS3
Molecular Weight430.66 g/mol
Exact Mass430.12
IUPAC Name2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
SMILESCCCCCCOc1nc2ccccc2s1.CCSc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS.C9H9NS2/c1-2-3-4-7-10-15-13-14-11-8-5-6-9-12(11)16-13;1-2-11-9-10-7-5-3-4-6-8(7)12-9/h5-6,8-9H,2-4,7,10H2,1H3;3-6H,2H2,1H3
InChIKeyMGVQSCHLTNJIJO-UHFFFAOYSA-N
XLogP7.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
6-(1,3-benzothiazol-2-yloxy)-N-methyl-N-prop-2-enylhexan-1-amine
CID 57191081
2-butan-2-ylsulfanyl-1,3-benzothiazole;2-butoxy-1,3-benzothiazole;2-butylsulfanyl-1,3-benzothiazole;2-tert-butylsulfanyl-1,3-benzothiazole;2-ethoxy-1,3-benzothiazole;2-ethylsulfanyl-1,3-benzothiazole;2-(2-methylpropylsulfanyl)-1,3-benzothiazole;2-propan-2-yloxy-1,3-benzothiazole;2-propan-2-ylsulfanyl-1,3-benzothiazole;2-propoxy-1,3-benzothiazole;2-propylsulfanyl-1,3-benzothiazole
CID 159599562
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
CID 54205504
1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole?
The IUPAC name of 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole (CID 159562936) is 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole.
What is the SMILES notation for 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole?
The canonical SMILES for 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole is CCCCCCOc1nc2ccccc2s1.CCSc1nc2ccccc2s1.
What is the InChIKey of 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole?
The InChIKey is MGVQSCHLTNJIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS.C9H9NS2/c1-2-3-4-7-10-15-13-14-11-8-5-6-9-12(11)16-13;1-2-11-9-10-7-5-3-4-6-8(7)12-9/h5-6,8-9H,2-4,7,10H2,1H3;3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole?
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole has a molecular weight of 430.66 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole is sourced from PubChem (CID 159562936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).