ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate

C10H12BrNO4S — CID 175918380

IUPACethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate
SMILESCCOC(=O)CC(OCC=O)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNO4S/c1-2-15-9(14)5-7(16-4-3-13)10-12-8(11)6-17-10/h3,6-7H,2,4-5H2,1H3
InChIKeyQOPCRTXIOIGOOJ-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.12
Rot. Bonds7

About ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate

ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate (PubChem CID 175918380) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate
PubChem CID175918380
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Nameethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate
SMILESCCOC(=O)CC(OCC=O)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNO4S/c1-2-15-9(14)5-7(16-4-3-13)10-12-8(11)6-17-10/h3,6-7H,2,4-5H2,1H3
InChIKeyQOPCRTXIOIGOOJ-UHFFFAOYSA-N
XLogP2.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate?
The IUPAC name of ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate (CID 175918380) is ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate.
What is the SMILES notation for ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate?
The canonical SMILES for ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate is CCOC(=O)CC(OCC=O)c1nc(Br)cs1.
What is the InChIKey of ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate?
The InChIKey is QOPCRTXIOIGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-2-15-9(14)5-7(16-4-3-13)10-12-8(11)6-17-10/h3,6-7H,2,4-5H2,1H3.
What are the key properties of ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate?
ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate has a molecular weight of 322.18 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate is sourced from PubChem (CID 175918380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).