4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol

C12H14N2O3S — CID 107730832

IUPAC4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCc2nccs2)c(O)c1O
InChIInChI=1S/C12H14N2O3S/c15-9-2-1-8(11(16)12(9)17)7-13-4-3-10-14-5-6-18-10/h1-2,5-6,13,15-17H,3-4,7H2
InChIKeyKSSKVZQLVRAGNG-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.59
Rot. Bonds5

About 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol

4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 107730832) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID107730832
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCc2nccs2)c(O)c1O
InChIInChI=1S/C12H14N2O3S/c15-9-2-1-8(11(16)12(9)17)7-13-4-3-10-14-5-6-18-10/h1-2,5-6,13,15-17H,3-4,7H2
InChIKeyKSSKVZQLVRAGNG-UHFFFAOYSA-N
XLogP1.59
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
CID 63242570
2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112554405
2,6-dimethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 55175219
2-[(1,3-thiazol-2-ylmethylamino)methyl]phenol
CID 61284615
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
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
CID 103953465
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55139434
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
N-ethyl-N'-[2-(1,3-thiazol-2-yl)ethyl]ethane-1,2-diamine
CID 63240886

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol (CID 107730832) is 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol is Oc1ccc(CNCCc2nccs2)c(O)c1O.
What is the InChIKey of 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is KSSKVZQLVRAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-9-2-1-8(11(16)12(9)17)7-13-4-3-10-14-5-6-18-10/h1-2,5-6,13,15-17H,3-4,7H2.
What are the key properties of 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 266.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).