3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C8H11N3O4S — CID 2974670

IUPAC3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCCOCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H11N3O4S/c1-2-15-4-3-6(12)10-8-9-5-7(16-8)11(13)14/h5H,2-4H2,1H3,(H,9,10,12)
InChIKeyVMERLQNSWWSVEX-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.42
Rot. Bonds6

About 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 2974670) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID2974670
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCCOCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H11N3O4S/c1-2-15-4-3-6(12)10-8-9-5-7(16-8)11(13)14/h5H,2-4H2,1H3,(H,9,10,12)
InChIKeyVMERLQNSWWSVEX-UHFFFAOYSA-N
XLogP1.42
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 2974670) is 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide is CCOCCC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is VMERLQNSWWSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-2-15-4-3-6(12)10-8-9-5-7(16-8)11(13)14/h5H,2-4H2,1H3,(H,9,10,12).
What are the key properties of 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 245.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2974670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).