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

C13H16N2O3S — CID 103953465

IUPAC4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
SMILESCC(C)(NCc1ccc(O)c(O)c1O)c1nccs1
InChIInChI=1S/C13H16N2O3S/c1-13(2,12-14-5-6-19-12)15-7-8-3-4-9(16)11(18)10(8)17/h3-6,15-18H,7H2,1-2H3
InChIKeyRDWXFAZQJJKOHT-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.28
Rot. Bonds4

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

4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953465) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
PubChem CID103953465
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
SMILESCC(C)(NCc1ccc(O)c(O)c1O)c1nccs1
InChIInChI=1S/C13H16N2O3S/c1-13(2,12-14-5-6-19-12)15-7-8-3-4-9(16)11(18)10(8)17/h3-6,15-18H,7H2,1-2H3
InChIKeyRDWXFAZQJJKOHT-UHFFFAOYSA-N
XLogP2.28
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.28
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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113237093
N-[(4-methyl-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103828799
N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
CID 114132033
5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 71925815
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115630853
N-[(2-ethylpyrazol-3-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845069
N-[(5-methyl-2-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113258267
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115654089
4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730832
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103714669
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol (CID 103953465) is 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol is CC(C)(NCc1ccc(O)c(O)c1O)c1nccs1.
What is the InChIKey of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol?
The InChIKey is RDWXFAZQJJKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,12-14-5-6-19-12)15-7-8-3-4-9(16)11(18)10(8)17/h3-6,15-18H,7H2,1-2H3.
What are the key properties of 4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol?
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol has a molecular weight of 280.35 g/mol, XLogP of 2.28, 4 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)propan-2-ylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).