methyl 5-bromo-1,3-thiazole-4-carboxylate

C5H4BrNO2S — CID 40787018

IUPACmethyl 5-bromo-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Br
InChIInChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
InChIKeyAUJMFWXVFMHABB-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.69
Rot. Bonds1

About methyl 5-bromo-1,3-thiazole-4-carboxylate

methyl 5-bromo-1,3-thiazole-4-carboxylate (PubChem CID 40787018) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is methyl 5-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1,3-thiazole-4-carboxylate
PubChem CID40787018
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Namemethyl 5-bromo-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1Br
InChIInChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
InChIKeyAUJMFWXVFMHABB-UHFFFAOYSA-N
XLogP1.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-1,3-thiazole-4-carboxylate (CID 40787018) is methyl 5-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1Br.
What is the InChIKey of methyl 5-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is AUJMFWXVFMHABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3.
What are the key properties of methyl 5-bromo-1,3-thiazole-4-carboxylate?
methyl 5-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 222.06 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 40787018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).