4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol

C13H16N2O2S — CID 136889255

IUPAC4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESCCc1nc(-c2ccc(O)c(O)c2)sc1CNC
InChIInChI=1S/C13H16N2O2S/c1-3-9-12(7-14-2)18-13(15-9)8-4-5-10(16)11(17)6-8/h4-6,14,16-17H,3,7H2,1-2H3
InChIKeyMQPRFBRNALMWKM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.50
Rot. Bonds4

About 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol

4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol (PubChem CID 136889255) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
PubChem CID136889255
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESCCc1nc(-c2ccc(O)c(O)c2)sc1CNC
InChIInChI=1S/C13H16N2O2S/c1-3-9-12(7-14-2)18-13(15-9)8-4-5-10(16)11(17)6-8/h4-6,14,16-17H,3,7H2,1-2H3
InChIKeyMQPRFBRNALMWKM-UHFFFAOYSA-N
XLogP2.50
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.50
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

1-[4-ethyl-2-(3-fluoro-4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841103
1-[2-(3,5-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841167
1-[2-(3,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103399663
1-[4-ethyl-2-(4-propoxyphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82430102
4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885725
1-[4-ethyl-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 107932020
N-methyl-1-[2-(4-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 82431617
1-[2-(3-chloro-4,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841189
1-(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-N-methylmethanamine
CID 104841101
N-[[4-ethyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841372
N-[[4-ethyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82430015
1-[4-ethyl-2-(2-methoxy-4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 106793145

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol (CID 136889255) is 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol is CCc1nc(-c2ccc(O)c(O)c2)sc1CNC.
What is the InChIKey of 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The InChIKey is MQPRFBRNALMWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-9-12(7-14-2)18-13(15-9)8-4-5-10(16)11(17)6-8/h4-6,14,16-17H,3,7H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol has a molecular weight of 264.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).