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

C17H16N2O2S — CID 2177996

IUPAC4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCCc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C17H16N2O2S/c1-2-11-5-3-4-6-13(11)18-17-19-14(10-22-17)12-7-8-15(20)16(21)9-12/h3-10,20-21H,2H2,1H3,(H,18,19)
InChIKeyROKURQQRRXXCGI-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.53
Rot. Bonds4

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

4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 2177996) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID2177996
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCCc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C17H16N2O2S/c1-2-11-5-3-4-6-13(11)18-17-19-14(10-22-17)12-7-8-15(20)16(21)9-12/h3-10,20-21H,2H2,1H3,(H,18,19)
InChIKeyROKURQQRRXXCGI-UHFFFAOYSA-N
XLogP4.53
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.53
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

N-(2-ethylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 746667
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 751856
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 962878
4-(2,5-dimethylphenyl)-N-(2-ethylphenyl)-1,3-thiazol-2-amine
CID 23861845
diethyl 4-[2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54385782
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 892965
4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 2928782
4-(4-phenyl-1,3-thiazol-2-yl)benzene-1,2-diol
CID 169215045
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
4-[2-(2-pyridin-2-ylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 51108278
5-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-2-hydroxybenzoic acid
CID 11516941

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 2177996) is 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol is CCc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is ROKURQQRRXXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-11-5-3-4-6-13(11)18-17-19-14(10-22-17)12-7-8-15(20)16(21)9-12/h3-10,20-21H,2H2,1H3,(H,18,19).
What are the key properties of 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 312.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 2177996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).