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

C9H13NO3S — CID 63312789

IUPACbutyl 2-(2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCCCOC(=O)Cn1ccsc1=O
InChIInChI=1S/C9H13NO3S/c1-2-3-5-13-8(11)7-10-4-6-14-9(10)12/h4,6H,2-3,5,7H2,1H3
InChIKeyINQIVOPKISPABU-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.25
Rot. Bonds5

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

butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 63312789) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID63312789
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namebutyl 2-(2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCCCOC(=O)Cn1ccsc1=O
InChIInChI=1S/C9H13NO3S/c1-2-3-5-13-8(11)7-10-4-6-14-9(10)12/h4,6H,2-3,5,7H2,1H3
InChIKeyINQIVOPKISPABU-UHFFFAOYSA-N
XLogP1.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.25
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 2-(2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate (CID 63312789) is butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate is CCCCOC(=O)Cn1ccsc1=O.
What is the InChIKey of butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is INQIVOPKISPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-3-5-13-8(11)7-10-4-6-14-9(10)12/h4,6H,2-3,5,7H2,1H3.
What are the key properties of butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate?
butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 215.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 63312789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).