methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate

C8H12N2O3S — CID 106380801

IUPACmethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H12N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h5,9H,2-4H2,1H3,(H,10,12)
InChIKeyKPKGLGBJQUCMGM-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.09
Rot. Bonds5

About methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate

methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate (PubChem CID 106380801) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
PubChem CID106380801
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H12N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h5,9H,2-4H2,1H3,(H,10,12)
InChIKeyKPKGLGBJQUCMGM-UHFFFAOYSA-N
XLogP0.09
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]propanoate
CID 40211294
Methyl 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoate
CID 40211740
Ethyl 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]propanoate
CID 47437640
methyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380191
methyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380540
methyl 2,2-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380654
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 106380666
ethyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380668
ethyl 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate
CID 106380695
4-[(3-methoxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380743
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380780
methyl 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoate
CID 106380796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate (CID 106380801) is methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate is COC(=O)CCNCc1csc(=O)[nH]1.
What is the InChIKey of methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
The InChIKey is KPKGLGBJQUCMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-7(11)2-3-9-4-6-5-14-8(12)10-6/h5,9H,2-4H2,1H3,(H,10,12).
What are the key properties of methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate?
methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate has a molecular weight of 216.26 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 106380801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).