ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

C8H8N2O4S — CID 2733245

IUPACethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC=O)n1
InChIInChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeyNTACMHVXGGGRQU-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.46
Rot. Bonds5

About ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate (PubChem CID 2733245) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
PubChem CID2733245
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Nameethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(NC=O)n1
InChIInChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeyNTACMHVXGGGRQU-UHFFFAOYSA-N
XLogP0.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate (CID 2733245) is ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1csc(NC=O)n1.
What is the InChIKey of ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
The InChIKey is NTACMHVXGGGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11).
What are the key properties of ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate?
ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate has a molecular weight of 228.23 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 2733245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).