methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

C9H6F3NO4S — CID 135316811

IUPACmethyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCOC(=O)C(=O)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3NO4S/c1-17-7(16)5(15)2-4(14)6-3-13-8(18-6)9(10,11)12/h3H,2H2,1H3
InChIKeyQMSANHPVFTUMLE-UHFFFAOYSA-N
MW281.21 g/mol
LogP1.48
Rot. Bonds4

About methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate

methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (PubChem CID 135316811) has the molecular formula C9H6F3NO4S and a molecular weight of 281.21 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
PubChem CID135316811
Molecular FormulaC9H6F3NO4S
Molecular Weight281.21 g/mol
Exact Mass281.00
IUPAC Namemethyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCOC(=O)C(=O)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H6F3NO4S/c1-17-7(16)5(15)2-4(14)6-3-13-8(18-6)9(10,11)12/h3H,2H2,1H3
InChIKeyQMSANHPVFTUMLE-UHFFFAOYSA-N
XLogP1.48
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (CID 135316811) is methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is COC(=O)C(=O)CC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The InChIKey is QMSANHPVFTUMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4S/c1-17-7(16)5(15)2-4(14)6-3-13-8(18-6)9(10,11)12/h3H,2H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate has a molecular weight of 281.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 135316811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).