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

C17H16N2O2S — CID 892965

IUPAC4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCCc3ccccc3)n2)cc1O
InChIInChI=1S/C17H16N2O2S/c20-15-7-6-13(10-16(15)21)14-11-22-17(19-14)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,18,19)
InChIKeyRAZKMECPPOJYBW-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.88
Rot. Bonds5

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

4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 892965) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID892965
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCCc3ccccc3)n2)cc1O
InChIInChI=1S/C17H16N2O2S/c20-15-7-6-13(10-16(15)21)14-11-22-17(19-14)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,18,19)
InChIKeyRAZKMECPPOJYBW-UHFFFAOYSA-N
XLogP3.88
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 51108278
N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 23143279
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910960
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
N-[(2R)-4-[4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750316
N-(2-phenylethyl)-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
CID 134241887
4-(2,4-dichlorophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 2470553
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2468356
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 58910616
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 751856
2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 15573942
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 892965) is 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(NCCc3ccccc3)n2)cc1O.
What is the InChIKey of 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is RAZKMECPPOJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-15-7-6-13(10-16(15)21)14-11-22-17(19-14)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,20-21H,8-9H2,(H,18,19).
What are the key properties of 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 312.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).