butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate

C10H15NO3S — CID 13017463

IUPACbutyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCCCCOC(=O)CCn1sccc1=O
InChIInChI=1S/C10H15NO3S/c1-2-3-7-14-10(13)4-6-11-9(12)5-8-15-11/h5,8H,2-4,6-7H2,1H3
InChIKeyFAHRJZKCEVIBRE-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.64
Rot. Bonds6

About butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate

butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate (PubChem CID 13017463) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
PubChem CID13017463
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namebutyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
SMILESCCCCOC(=O)CCn1sccc1=O
InChIInChI=1S/C10H15NO3S/c1-2-3-7-14-10(13)4-6-11-9(12)5-8-15-11/h5,8H,2-4,6-7H2,1H3
InChIKeyFAHRJZKCEVIBRE-UHFFFAOYSA-N
XLogP1.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The IUPAC name of butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate (CID 13017463) is butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate.
What is the SMILES notation for butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The canonical SMILES for butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate is CCCCOC(=O)CCn1sccc1=O.
What is the InChIKey of butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
The InChIKey is FAHRJZKCEVIBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-3-7-14-10(13)4-6-11-9(12)5-8-15-11/h5,8H,2-4,6-7H2,1H3.
What are the key properties of butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate?
butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate has a molecular weight of 229.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate is sourced from PubChem (CID 13017463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).