ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate

C6H5Br2NO2S — CID 66747450

IUPACethyl 2,4-dibromo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1Br
InChIInChI=1S/C6H5Br2NO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3
InChIKeyVMKNAMUHIOOACE-UHFFFAOYSA-N
MW314.99 g/mol
LogP2.84
Rot. Bonds2

About ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate

ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate (PubChem CID 66747450) has the molecular formula C6H5Br2NO2S and a molecular weight of 314.99 g/mol. Its IUPAC name is ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dibromo-1,3-thiazole-5-carboxylate
PubChem CID66747450
Molecular FormulaC6H5Br2NO2S
Molecular Weight314.99 g/mol
Exact Mass312.84
IUPAC Nameethyl 2,4-dibromo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1Br
InChIInChI=1S/C6H5Br2NO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3
InChIKeyVMKNAMUHIOOACE-UHFFFAOYSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.99
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate (CID 66747450) is ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1Br.
What is the InChIKey of ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate?
The InChIKey is VMKNAMUHIOOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3.
What are the key properties of ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate?
ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate has a molecular weight of 314.99 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibromo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66747450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).