4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C13H16N2O2S — CID 114181251

IUPAC4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc(O)c(C(C)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C13H16N2O2S/c1-8-3-4-12(16)11(5-8)9(2)14-6-10-7-18-13(17)15-10/h3-5,7,9,14,16H,6H2,1-2H3,(H,15,17)
InChIKeyHFHSCXBVZJDELT-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.30
Rot. Bonds4

About 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181251) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181251
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc(O)c(C(C)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C13H16N2O2S/c1-8-3-4-12(16)11(5-8)9(2)14-6-10-7-18-13(17)15-10/h3-5,7,9,14,16H,6H2,1-2H3,(H,15,17)
InChIKeyHFHSCXBVZJDELT-UHFFFAOYSA-N
XLogP2.30
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-hydroxyphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181361
4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380341
4-[[1-(2,5-difluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380489
4-[[1-(2,4-dibromophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379927
4-[[1-(2,5-dichlorothiophen-3-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181273
4-[(3-methylbutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380474
4-[[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380495
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
4-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379748
4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380156
4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380378
N-tert-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 114181405

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 114181251) is 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is Cc1ccc(O)c(C(C)NCc2csc(=O)[nH]2)c1.
What is the InChIKey of 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is HFHSCXBVZJDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-3-4-12(16)11(5-8)9(2)14-6-10-7-18-13(17)15-10/h3-5,7,9,14,16H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxy-5-methylphenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).