3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol

C14H18N2O2S — CID 112640133

IUPAC3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCCc1cnc(C(C)NCc2cccc(O)c2O)s1
InChIInChI=1S/C14H18N2O2S/c1-3-11-8-16-14(19-11)9(2)15-7-10-5-4-6-12(17)13(10)18/h4-6,8-9,15,17-18H,3,7H2,1-2H3
InChIKeyLKXPODHNOFMOEH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.97
Rot. Bonds5

About 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol

3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol (PubChem CID 112640133) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
PubChem CID112640133
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
SMILESCCc1cnc(C(C)NCc2cccc(O)c2O)s1
InChIInChI=1S/C14H18N2O2S/c1-3-11-8-16-14(19-11)9(2)15-7-10-5-4-6-12(17)13(10)18/h4-6,8-9,15,17-18H,3,7H2,1-2H3
InChIKeyLKXPODHNOFMOEH-UHFFFAOYSA-N
XLogP2.97
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.97
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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(5-ethyl-1,3-thiazol-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104792050
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 112696852
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 115679370
4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-2,6-difluorophenol
CID 115680101
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 115697598
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438032
1-(5-ethyl-1,3-thiazol-2-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 115679712
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 115679748
N-[(3,5-dimethylphenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 112696879
(1S)-1-(5-ethyl-1,3-thiazol-2-yl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 96529352
3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-N,N-dimethylbenzamide
CID 75504863
1-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-methylpropan-2-ol
CID 115679819

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol (CID 112640133) is 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol is CCc1cnc(C(C)NCc2cccc(O)c2O)s1.
What is the InChIKey of 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is LKXPODHNOFMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-11-8-16-14(19-11)9(2)15-7-10-5-4-6-12(17)13(10)18/h4-6,8-9,15,17-18H,3,7H2,1-2H3.
What are the key properties of 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol?
3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 278.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 112640133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).