5-(2,1-benzothiazol-3-ylamino)pentan-1-ol

C12H16N2OS — CID 107302591

IUPAC5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
SMILESOCCCCCNc1snc2ccccc12
InChIInChI=1S/C12H16N2OS/c15-9-5-1-4-8-13-12-10-6-2-3-7-11(10)14-16-12/h2-3,6-7,13,15H,1,4-5,8-9H2
InChIKeyRUSRXFXILYIFRD-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.87
Rot. Bonds6

About 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol

5-(2,1-benzothiazol-3-ylamino)pentan-1-ol (PubChem CID 107302591) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol.

Molecular Properties

Compound Name5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
PubChem CID107302591
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
SMILESOCCCCCNc1snc2ccccc12
InChIInChI=1S/C12H16N2OS/c15-9-5-1-4-8-13-12-10-6-2-3-7-11(10)14-16-12/h2-3,6-7,13,15H,1,4-5,8-9H2
InChIKeyRUSRXFXILYIFRD-UHFFFAOYSA-N
XLogP2.87
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
CID 113362580
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
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
CID 106306440
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
N-(2-phenylsulfanylethyl)-2,1-benzothiazol-3-amine
CID 63373114
4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)amino]butan-1-ol
CID 167953845

Frequently Asked Questions

What is the IUPAC name of 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol?
The IUPAC name of 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol (CID 107302591) is 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol.
What is the SMILES notation for 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol?
The canonical SMILES for 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol is OCCCCCNc1snc2ccccc12.
What is the InChIKey of 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol?
The InChIKey is RUSRXFXILYIFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-9-5-1-4-8-13-12-10-6-2-3-7-11(10)14-16-12/h2-3,6-7,13,15H,1,4-5,8-9H2.
What are the key properties of 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol?
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1-benzothiazol-3-ylamino)pentan-1-ol is sourced from PubChem (CID 107302591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).