4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

C16H15N3O2S — CID 51108278

IUPAC4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCCc3ccccn3)n2)cc1O
InChIInChI=1S/C16H15N3O2S/c20-14-5-4-11(9-15(14)21)13-10-22-16(19-13)18-8-6-12-3-1-2-7-17-12/h1-5,7,9-10,20-21H,6,8H2,(H,18,19)
InChIKeyKYQYZMJGAKPJSB-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.27
Rot. Bonds5

About 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 51108278) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID51108278
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCCc3ccccn3)n2)cc1O
InChIInChI=1S/C16H15N3O2S/c20-14-5-4-11(9-15(14)21)13-10-22-16(19-13)18-8-6-12-3-1-2-7-17-12/h1-5,7,9-10,20-21H,6,8H2,(H,18,19)
InChIKeyKYQYZMJGAKPJSB-UHFFFAOYSA-N
XLogP3.27
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 892965
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 751856
4-(3-chloro-4-pyridinyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazol-2-amine
CID 100639818
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 962878
2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 15573942
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
4-(4-phenyl-1,3-thiazol-2-yl)benzene-1,2-diol
CID 169215045
3-(2-pyridin-2-ylethylamino)phenol
CID 15597531
4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-(2-pyridin-2-ylethyl)-6-thiophen-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67220980

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 51108278) is 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(NCCc3ccccn3)n2)cc1O.
What is the InChIKey of 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is KYQYZMJGAKPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-14-5-4-11(9-15(14)21)13-10-22-16(19-13)18-8-6-12-3-1-2-7-17-12/h1-5,7,9-10,20-21H,6,8H2,(H,18,19).
What are the key properties of 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 313.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 51108278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).