2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one

C9H15NO2S — CID 45093906

IUPAC2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
SMILESCCOC1=NC(CC(C)C)C(=O)S1
InChIInChI=1S/C9H15NO2S/c1-4-12-9-10-7(5-6(2)3)8(11)13-9/h6-7H,4-5H2,1-3H3
InChIKeyUVTRZHAITSVOMB-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.07
Rot. Bonds3

About 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one

2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one (PubChem CID 45093906) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
PubChem CID45093906
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
SMILESCCOC1=NC(CC(C)C)C(=O)S1
InChIInChI=1S/C9H15NO2S/c1-4-12-9-10-7(5-6(2)3)8(11)13-9/h6-7H,4-5H2,1-3H3
InChIKeyUVTRZHAITSVOMB-UHFFFAOYSA-N
XLogP2.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?
The IUPAC name of 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one (CID 45093906) is 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one.
What is the SMILES notation for 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?
The canonical SMILES for 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one is CCOC1=NC(CC(C)C)C(=O)S1.
What is the InChIKey of 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?
The InChIKey is UVTRZHAITSVOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-12-9-10-7(5-6(2)3)8(11)13-9/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one?
2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one has a molecular weight of 201.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-methylpropyl)-4H-1,3-thiazol-5-one is sourced from PubChem (CID 45093906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).