3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol

C13H14N2OS — CID 115066856

IUPAC3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol
SMILESNC1CCc2nc(-c3cccc(O)c3)sc2C1
InChIInChI=1S/C13H14N2OS/c14-9-4-5-11-12(7-9)17-13(15-11)8-2-1-3-10(16)6-8/h1-3,6,9,16H,4-5,7,14H2
InChIKeyCWHKGKKODSRWEB-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.33
Rot. Bonds1

About 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol

3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol (PubChem CID 115066856) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol
PubChem CID115066856
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol
SMILESNC1CCc2nc(-c3cccc(O)c3)sc2C1
InChIInChI=1S/C13H14N2OS/c14-9-4-5-11-12(7-9)17-13(15-11)8-2-1-3-10(16)6-8/h1-3,6,9,16H,4-5,7,14H2
InChIKeyCWHKGKKODSRWEB-UHFFFAOYSA-N
XLogP2.33
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol
CID 115066915
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 82303981
(6S)-2-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 167782187
2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 79831385
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
3-(4,5-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)phenol
CID 115466752
3-[(6-amino-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]phenol
CID 115066165
3-[5-(2-aminocyclopropyl)-1,3-thiazol-2-yl]phenol;hydrochloride
CID 66714329
3-[5-[(cyclopropylamino)methyl]-4-methyl-1,3-thiazol-2-yl]phenol
CID 114016134
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 87189954
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 62548928

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol (CID 115066856) is 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol is NC1CCc2nc(-c3cccc(O)c3)sc2C1.
What is the InChIKey of 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol?
The InChIKey is CWHKGKKODSRWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-9-4-5-11-12(7-9)17-13(15-11)8-2-1-3-10(16)6-8/h1-3,6,9,16H,4-5,7,14H2.
What are the key properties of 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol?
3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol has a molecular weight of 246.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 115066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).