2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol

C13H18N2O2S2 — CID 2102091

IUPAC2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
SMILESCCOc1ccc2nc(SCCNCCO)sc2c1
InChIInChI=1S/C13H18N2O2S2/c1-2-17-10-3-4-11-12(9-10)19-13(15-11)18-8-6-14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyQBEUCUMXXPITHT-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.37
Rot. Bonds8

About 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol

2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol (PubChem CID 2102091) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
PubChem CID2102091
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
SMILESCCOc1ccc2nc(SCCNCCO)sc2c1
InChIInChI=1S/C13H18N2O2S2/c1-2-17-10-3-4-11-12(9-10)19-13(15-11)18-8-6-14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyQBEUCUMXXPITHT-UHFFFAOYSA-N
XLogP2.37
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
CID 17325085
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol?
The IUPAC name of 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol (CID 2102091) is 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol?
The canonical SMILES for 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol is CCOc1ccc2nc(SCCNCCO)sc2c1.
What is the InChIKey of 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol?
The InChIKey is QBEUCUMXXPITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-2-17-10-3-4-11-12(9-10)19-13(15-11)18-8-6-14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3.
What are the key properties of 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol?
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol has a molecular weight of 298.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol is sourced from PubChem (CID 2102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).