bromo 1,3-thiazole-4-carboxylate

C4H2BrNO2S — CID 174841032

IUPACbromo 1,3-thiazole-4-carboxylate
SMILESO=C(OBr)c1cscn1
InChIInChI=1S/C4H2BrNO2S/c5-8-4(7)3-1-9-2-6-3/h1-2H
InChIKeyGVFJZNNCPJNIAY-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.61
Rot. Bonds1

About bromo 1,3-thiazole-4-carboxylate

bromo 1,3-thiazole-4-carboxylate (PubChem CID 174841032) has the molecular formula C4H2BrNO2S and a molecular weight of 208.04 g/mol. Its IUPAC name is bromo 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebromo 1,3-thiazole-4-carboxylate
PubChem CID174841032
Molecular FormulaC4H2BrNO2S
Molecular Weight208.04 g/mol
Exact Mass206.90
IUPAC Namebromo 1,3-thiazole-4-carboxylate
SMILESO=C(OBr)c1cscn1
InChIInChI=1S/C4H2BrNO2S/c5-8-4(7)3-1-9-2-6-3/h1-2H
InChIKeyGVFJZNNCPJNIAY-UHFFFAOYSA-N
XLogP1.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bromo 1,3-thiazole-4-carboxylate?
The IUPAC name of bromo 1,3-thiazole-4-carboxylate (CID 174841032) is bromo 1,3-thiazole-4-carboxylate.
What is the SMILES notation for bromo 1,3-thiazole-4-carboxylate?
The canonical SMILES for bromo 1,3-thiazole-4-carboxylate is O=C(OBr)c1cscn1.
What is the InChIKey of bromo 1,3-thiazole-4-carboxylate?
The InChIKey is GVFJZNNCPJNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2S/c5-8-4(7)3-1-9-2-6-3/h1-2H.
What are the key properties of bromo 1,3-thiazole-4-carboxylate?
bromo 1,3-thiazole-4-carboxylate has a molecular weight of 208.04 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174841032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).