2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid

C11H16N2O2S — CID 103242808

IUPAC2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-6(11(14)15)5-12-7(2)10-8(3)13-9(4)16-10/h7,12H,1,5H2,2-4H3,(H,14,15)
InChIKeyRJBLLWIRJYTNDG-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.05
Rot. Bonds5

About 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid

2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103242808) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103242808
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-6(11(14)15)5-12-7(2)10-8(3)13-9(4)16-10/h7,12H,1,5H2,2-4H3,(H,14,15)
InChIKeyRJBLLWIRJYTNDG-UHFFFAOYSA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-N-methylacetamide
CID 61193340
N-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl]acetamide
CID 63751578
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propanamide
CID 61193122
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531995
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutan-2-ol
CID 115720451
N-cyclopentyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]acetamide
CID 61193344
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl carbamate
CID 83210951
N-cycloheptyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]acetamide
CID 62575829
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]prop-2-en-1-amine
CID 62141442
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
CID 79391642
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pentan-3-ol
CID 115729166

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid (CID 103242808) is 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid is C=C(CNC(C)c1sc(C)nc1C)C(=O)O.
What is the InChIKey of 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is RJBLLWIRJYTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-6(11(14)15)5-12-7(2)10-8(3)13-9(4)16-10/h7,12H,1,5H2,2-4H3,(H,14,15).
What are the key properties of 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid?
2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 240.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).