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

C8H8BrNO3S — CID 83826150

IUPACethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ncc(Br)s1
InChIInChI=1S/C8H8BrNO3S/c1-2-13-8(12)5(11)3-7-10-4-6(9)14-7/h4H,2-3H2,1H3
InChIKeyHUFQYNZKXMJHJP-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.58
Rot. Bonds4

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

ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate (PubChem CID 83826150) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
PubChem CID83826150
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Nameethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ncc(Br)s1
InChIInChI=1S/C8H8BrNO3S/c1-2-13-8(12)5(11)3-7-10-4-6(9)14-7/h4H,2-3H2,1H3
InChIKeyHUFQYNZKXMJHJP-UHFFFAOYSA-N
XLogP1.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-bromo-1,3-thiazol-2-yl)-3-oxobutanoate
CID 156888760
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 (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
CID 121311857
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]acetate
CID 61457278
ethyl 4-[2-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 70984294
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
ethyl 2-methyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 104503586
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537791
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
CID 71023402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate (CID 83826150) is ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1ncc(Br)s1.
What is the InChIKey of ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate?
The InChIKey is HUFQYNZKXMJHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c1-2-13-8(12)5(11)3-7-10-4-6(9)14-7/h4H,2-3H2,1H3.
What are the key properties of ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate?
ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate has a molecular weight of 278.13 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate is sourced from PubChem (CID 83826150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).