methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate

C8H11NO3S — CID 63312544

IUPACmethyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate
SMILESCOC(=O)CCCn1ccsc1=O
InChIInChI=1S/C8H11NO3S/c1-12-7(10)3-2-4-9-5-6-13-8(9)11/h5-6H,2-4H2,1H3
InChIKeyBJGTTYGQWOVMLT-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.86
Rot. Bonds4

About methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate

methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate (PubChem CID 63312544) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate
PubChem CID63312544
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namemethyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate
SMILESCOC(=O)CCCn1ccsc1=O
InChIInChI=1S/C8H11NO3S/c1-12-7(10)3-2-4-9-5-6-13-8(9)11/h5-6H,2-4H2,1H3
InChIKeyBJGTTYGQWOVMLT-UHFFFAOYSA-N
XLogP0.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The IUPAC name of methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate (CID 63312544) is methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The canonical SMILES for methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate is COC(=O)CCCn1ccsc1=O.
What is the InChIKey of methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The InChIKey is BJGTTYGQWOVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-12-7(10)3-2-4-9-5-6-13-8(9)11/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate?
methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate has a molecular weight of 201.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate is sourced from PubChem (CID 63312544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).