methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate

C7H8N2O3S — CID 28637902

IUPACmethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)CC(=O)Nc1nccs1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)4-5(10)9-7-8-2-3-13-7/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyXIYOPROLJLPDTN-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.64
Rot. Bonds3

About methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate

methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 28637902) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate
PubChem CID28637902
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Namemethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)CC(=O)Nc1nccs1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)4-5(10)9-7-8-2-3-13-7/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyXIYOPROLJLPDTN-UHFFFAOYSA-N
XLogP0.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate (CID 28637902) is methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate is COC(=O)CC(=O)Nc1nccs1.
What is the InChIKey of methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is XIYOPROLJLPDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-12-6(11)4-5(10)9-7-8-2-3-13-7/h2-3H,4H2,1H3,(H,8,9,10).
What are the key properties of methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate?
methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 200.22 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 28637902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).