2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol

C13H12N2OS — CID 174303519

IUPAC2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol
SMILESC#CNCc1ccc(-c2scnc2C)cc1O
InChIInChI=1S/C13H12N2OS/c1-3-14-7-11-5-4-10(6-12(11)16)13-9(2)15-8-17-13/h1,4-6,8,14,16H,7H2,2H3
InChIKeyLLKYACKZIFVLFZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.50
Rot. Bonds3

About 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol

2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 174303519) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol
PubChem CID174303519
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol
SMILESC#CNCc1ccc(-c2scnc2C)cc1O
InChIInChI=1S/C13H12N2OS/c1-3-14-7-11-5-4-10(6-12(11)16)13-9(2)15-8-17-13/h1,4-6,8,14,16H,7H2,2H3
InChIKeyLLKYACKZIFVLFZ-UHFFFAOYSA-N
XLogP2.50
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166545609
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]ethanamine
CID 153380249
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146522628
4-methyl-5-(4-prop-2-ynylphenyl)-1,3-thiazole;molecular hydrogen
CID 178063099
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176767544
N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide;2-[[methyl-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]methyl]benzaldehyde
CID 142389911
ethane;4-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 156851577
[2-ethyl-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]methylhydrazine
CID 163266043
5-(3-ethyl-4-prop-1-en-2-ylphenyl)-4-methyl-1,3-thiazole
CID 163734246
cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 171590213
methyl 2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168910064
1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
CID 167062449

Frequently Asked Questions

What is the IUPAC name of 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol (CID 174303519) is 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol.
What is the SMILES notation for 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol is C#CNCc1ccc(-c2scnc2C)cc1O.
What is the InChIKey of 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is LLKYACKZIFVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-3-14-7-11-5-4-10(6-12(11)16)13-9(2)15-8-17-13/h1,4-6,8,14,16H,7H2,2H3.
What are the key properties of 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol?
2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 244.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethynylamino)methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 174303519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).