ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate

C8H10N4O5S — CID 4216495

IUPACethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N4O5S/c1-2-17-6(13)4-9-7(14)11-8-10-3-5(18-8)12(15)16/h3H,2,4H2,1H3,(H2,9,10,11,14)
InChIKeyNWJKFWASOQZFCS-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.74
Rot. Bonds5

About ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate

ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate (PubChem CID 4216495) has the molecular formula C8H10N4O5S and a molecular weight of 274.26 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate
PubChem CID4216495
Molecular FormulaC8H10N4O5S
Molecular Weight274.26 g/mol
Exact Mass274.04
IUPAC Nameethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N4O5S/c1-2-17-6(13)4-9-7(14)11-8-10-3-5(18-8)12(15)16/h3H,2,4H2,1H3,(H2,9,10,11,14)
InChIKeyNWJKFWASOQZFCS-UHFFFAOYSA-N
XLogP0.74
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate?
The IUPAC name of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate (CID 4216495) is ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate?
The InChIKey is NWJKFWASOQZFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5S/c1-2-17-6(13)4-9-7(14)11-8-10-3-5(18-8)12(15)16/h3H,2,4H2,1H3,(H2,9,10,11,14).
What are the key properties of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate?
ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate has a molecular weight of 274.26 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)carbamoylamino]acetate is sourced from PubChem (CID 4216495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).