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

C4HBrNO2S- — CID 40787019

IUPAC5-bromo-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1ncsc1Br
InChIInChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)/p-1
InChIKeyAZYQIQWMHMYDPO-UHFFFAOYSA-M
MW207.03 g/mol
LogP0.27
Rot. Bonds1

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

5-bromo-1,3-thiazole-4-carboxylate (PubChem CID 40787019) has the molecular formula C4HBrNO2S- and a molecular weight of 207.03 g/mol. Its IUPAC name is 5-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name5-bromo-1,3-thiazole-4-carboxylate
PubChem CID40787019
Molecular FormulaC4HBrNO2S-
Molecular Weight207.03 g/mol
Exact Mass205.89
IUPAC Name5-bromo-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1ncsc1Br
InChIInChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)/p-1
InChIKeyAZYQIQWMHMYDPO-UHFFFAOYSA-M
XLogP0.27
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.03
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-bromo-1,3-thiazole-4-carboxylate
CID 12361218
5-Bromo-1,3-thiazole-4-carboxylic acid
CID 21297375
Methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
Tert-butyl 5-bromo-1,3-thiazole-4-carboxylate
CID 117753281
5-Fluoro-4-thiazolecarboxylic acid
CID 131560660
5-Mercapto-1,3-thiazole-4-carboxylic acid
CID 15093270
CID 59153373
CID 59153373
5-Iodo-1,3-thiazole-4-carboxylic acid
CID 129940390
Methyl 5-methylbromanuidyl-1,3-thiazole-4-carboxylate
CID 142319827
5-Iodosulfanyl-1,3-thiazole-4-carboxylic acid
CID 155208490
Bromo 1,3-thiazole-4-carboxylate
CID 174841032
Cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate
CID 130725731

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of 5-bromo-1,3-thiazole-4-carboxylate (CID 40787019) is 5-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 5-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for 5-bromo-1,3-thiazole-4-carboxylate is O=C([O-])c1ncsc1Br.
What is the InChIKey of 5-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is AZYQIQWMHMYDPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)/p-1.
What are the key properties of 5-bromo-1,3-thiazole-4-carboxylate?
5-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 207.03 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 40787019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).