2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol

C12H16N2O2S — CID 113362580

IUPAC2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
SMILESOCCOCCCNc1snc2ccccc12
InChIInChI=1S/C12H16N2O2S/c15-7-9-16-8-3-6-13-12-10-4-1-2-5-11(10)14-17-12/h1-2,4-5,13,15H,3,6-9H2
InChIKeyUKPGNRDHEBTORH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.11
Rot. Bonds7

About 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol

2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol (PubChem CID 113362580) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol.

Molecular Properties

Compound Name2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
PubChem CID113362580
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
SMILESOCCOCCCNc1snc2ccccc12
InChIInChI=1S/C12H16N2O2S/c15-7-9-16-8-3-6-13-12-10-4-1-2-5-11(10)14-17-12/h1-2,4-5,13,15H,3,6-9H2
InChIKeyUKPGNRDHEBTORH-UHFFFAOYSA-N
XLogP2.11
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
CID 106306440
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
N-(2-chloroethyl)-2,1-benzothiazol-3-amine
CID 66354488
N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 62815686
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
2-[3-(quinolin-2-ylamino)propoxy]ethanol
CID 103990474
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N-(2-phenylsulfanylethyl)-2,1-benzothiazol-3-amine
CID 63373114
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol?
The IUPAC name of 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol (CID 113362580) is 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol.
What is the SMILES notation for 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol?
The canonical SMILES for 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol is OCCOCCCNc1snc2ccccc12.
What is the InChIKey of 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol?
The InChIKey is UKPGNRDHEBTORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-7-9-16-8-3-6-13-12-10-4-1-2-5-11(10)14-17-12/h1-2,4-5,13,15H,3,6-9H2.
What are the key properties of 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol?
2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol has a molecular weight of 252.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol is sourced from PubChem (CID 113362580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).