ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate

C9H10BrNO3S — CID 156888760

IUPACethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ncc(Br)s1
InChIInChI=1S/C9H10BrNO3S/c1-2-14-9(13)4-6(12)3-8-11-5-7(10)15-8/h5H,2-4H2,1H3
InChIKeyVNJNTRXGADYERX-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 156888760) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID156888760
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Nameethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1ncc(Br)s1
InChIInChI=1S/C9H10BrNO3S/c1-2-14-9(13)4-6(12)3-8-11-5-7(10)15-8/h5H,2-4H2,1H3
InChIKeyVNJNTRXGADYERX-UHFFFAOYSA-N
XLogP1.97
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
CID 83826150
2-(5-bromo-1,3-thiazol-2-yl)acetic acid
CID 66224113
5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid
CID 23905714
ethyl 2-(5-chloro-1,3-thiazol-2-yl)acetate
CID 66223898
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]acetate
CID 61457278
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
CID 121311857
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
ethyl 3-(5-methyl-1,3-thiazol-2-yl)propanoate
CID 90403348
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
ethyl 3-bromo-3-oxopropanoate
CID 19802399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate (CID 156888760) is ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1ncc(Br)s1.
What is the InChIKey of ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is VNJNTRXGADYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-2-14-9(13)4-6(12)3-8-11-5-7(10)15-8/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 292.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 156888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).