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

C16H14N2O2S — CID 962878

IUPAC4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-2-5-12(6-3-10)17-16-18-13(9-21-16)11-4-7-14(19)15(20)8-11/h2-9,19-20H,1H3,(H,17,18)
InChIKeyDOMDTHYQELCJCN-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.27
Rot. Bonds3

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

4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 962878) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID962878
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-2-5-12(6-3-10)17-16-18-13(9-21-16)11-4-7-14(19)15(20)8-11/h2-9,19-20H,1H3,(H,17,18)
InChIKeyDOMDTHYQELCJCN-UHFFFAOYSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.27
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-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 2928782
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
4-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 751856
N-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2840281
2-hydroxy-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 695875
4-[[4-[4-(4-methylpyrazol-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzene-1,2-diol
CID 59429793
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
N,4-bis(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2858486
5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695909
4-(2-hydrazinyl-1,3-thiazol-4-yl)-2-methylphenol
CID 7172164

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 962878) is 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol is Cc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1.
What is the InChIKey of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is DOMDTHYQELCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-2-5-12(6-3-10)17-16-18-13(9-21-16)11-4-7-14(19)15(20)8-11/h2-9,19-20H,1H3,(H,17,18).
What are the key properties of 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 298.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 962878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).