methyl 2-bromo-1,3-thiazole-5-carboxylate

C5H4BrNO2S — CID 2773502

IUPACmethyl 2-bromo-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Br)s1
InChIInChI=1S/C5H4BrNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
InChIKeyHNLVIKMXFBRZDF-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.69
Rot. Bonds1

About methyl 2-bromo-1,3-thiazole-5-carboxylate

methyl 2-bromo-1,3-thiazole-5-carboxylate (PubChem CID 2773502) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is methyl 2-bromo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1,3-thiazole-5-carboxylate
PubChem CID2773502
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Namemethyl 2-bromo-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Br)s1
InChIInChI=1S/C5H4BrNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
InChIKeyHNLVIKMXFBRZDF-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 2-bromo-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-bromo-1,3-thiazole-5-carboxylate (CID 2773502) is methyl 2-bromo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-bromo-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-bromo-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Br)s1.
What is the InChIKey of methyl 2-bromo-1,3-thiazole-5-carboxylate?
The InChIKey is HNLVIKMXFBRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3.
What are the key properties of methyl 2-bromo-1,3-thiazole-5-carboxylate?
methyl 2-bromo-1,3-thiazole-5-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 2-bromo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).