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

C8H11NO3S — CID 19425176

IUPACmethyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate
SMILESCOC(=O)CCCn1sccc1=O
InChIInChI=1S/C8H11NO3S/c1-12-8(11)3-2-5-9-7(10)4-6-13-9/h4,6H,2-3,5H2,1H3
InChIKeyDKQYKQNEEYKIDM-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.86
Rot. Bonds4

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

methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate (PubChem CID 19425176) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate
PubChem CID19425176
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namemethyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate
SMILESCOC(=O)CCCn1sccc1=O
InChIInChI=1S/C8H11NO3S/c1-12-8(11)3-2-5-9-7(10)4-6-13-9/h4,6H,2-3,5H2,1H3
InChIKeyDKQYKQNEEYKIDM-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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Related Compounds

5-Chloro-2-(3-methoxycarbonylpropyl)-3-isothiazolone
CID 19425177
Methyl 3-(3-Oxo-2-isothiazolyl)propanoate
CID 13017443
methyl 6-(3-oxoisothiazol-2(3H)-yl)hexanoate
CID 44564469
Butyl 3-(3-oxo-1,2-thiazol-2-yl)propanoate
CID 13017463
Methyl 4-[methyl(prop-2-enoyl)amino]butanoate
CID 60949943
4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
CID 115729899

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate?
The IUPAC name of methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate (CID 19425176) is methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate?
The canonical SMILES for methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate is COC(=O)CCCn1sccc1=O.
What is the InChIKey of methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate?
The InChIKey is DKQYKQNEEYKIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-12-8(11)3-2-5-9-7(10)4-6-13-9/h4,6H,2-3,5H2,1H3.
What are the key properties of methyl 4-(3-oxo-1,2-thiazol-2-yl)butanoate?
methyl 4-(3-oxo-1,2-thiazol-2-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-(3-oxo-1,2-thiazol-2-yl)butanoate is sourced from PubChem (CID 19425176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).