3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol

C12H14N2O2S — CID 63242570

IUPAC3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNCCc2nccs2)c1O
InChIInChI=1S/C12H14N2O2S/c15-10-3-1-2-9(12(10)16)8-13-5-4-11-14-6-7-17-11/h1-3,6-7,13,15-16H,4-5,8H2
InChIKeyVHNIYUOPXGCXFC-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.89
Rot. Bonds5

About 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol

3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol (PubChem CID 63242570) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
PubChem CID63242570
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNCCc2nccs2)c1O
InChIInChI=1S/C12H14N2O2S/c15-10-3-1-2-9(12(10)16)8-13-5-4-11-14-6-7-17-11/h1-3,6-7,13,15-16H,4-5,8H2
InChIKeyVHNIYUOPXGCXFC-UHFFFAOYSA-N
XLogP1.89
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730832
2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112554405
2-[(1,3-thiazol-2-ylmethylamino)methyl]phenol
CID 61284615
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 80649711
2,6-dimethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 55175219
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
N-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196333
4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
CID 115297731

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol (CID 63242570) is 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol is Oc1cccc(CNCCc2nccs2)c1O.
What is the InChIKey of 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is VHNIYUOPXGCXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-10-3-1-2-9(12(10)16)8-13-5-4-11-14-6-7-17-11/h1-3,6-7,13,15-16H,4-5,8H2.
What are the key properties of 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 250.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 63242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).