3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol

C16H16N2OS — CID 43204573

IUPAC3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
SMILESCC(NCc1nc2ccccc2s1)c1cccc(O)c1
InChIInChI=1S/C16H16N2OS/c1-11(12-5-4-6-13(19)9-12)17-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11,17,19H,10H2,1H3
InChIKeyPGJZZTUVENIMTL-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.85
Rot. Bonds4

About 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol

3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol (PubChem CID 43204573) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
PubChem CID43204573
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
SMILESCC(NCc1nc2ccccc2s1)c1cccc(O)c1
InChIInChI=1S/C16H16N2OS/c1-11(12-5-4-6-13(19)9-12)17-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11,17,19H,10H2,1H3
InChIKeyPGJZZTUVENIMTL-UHFFFAOYSA-N
XLogP3.85
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
CID 107167746
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63991028
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol (CID 43204573) is 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol is CC(NCc1nc2ccccc2s1)c1cccc(O)c1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol?
The InChIKey is PGJZZTUVENIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11(12-5-4-6-13(19)9-12)17-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11,17,19H,10H2,1H3.
What are the key properties of 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol?
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol has a molecular weight of 284.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 43204573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).