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

C6H3BrN2O2S — CID 130725731

IUPACcyanomethyl 5-bromo-1,3-thiazole-4-carboxylate
SMILESN#CCOC(=O)c1ncsc1Br
InChIInChI=1S/C6H3BrN2O2S/c7-5-4(9-3-12-5)6(10)11-2-1-8/h3H,2H2
InChIKeyOOEUNBVQAKJWDC-UHFFFAOYSA-N
MW247.07 g/mol
LogP1.59
Rot. Bonds2

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

cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate (PubChem CID 130725731) has the molecular formula C6H3BrN2O2S and a molecular weight of 247.07 g/mol. Its IUPAC name is cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-bromo-1,3-thiazole-4-carboxylate
PubChem CID130725731
Molecular FormulaC6H3BrN2O2S
Molecular Weight247.07 g/mol
Exact Mass245.91
IUPAC Namecyanomethyl 5-bromo-1,3-thiazole-4-carboxylate
SMILESN#CCOC(=O)c1ncsc1Br
InChIInChI=1S/C6H3BrN2O2S/c7-5-4(9-3-12-5)6(10)11-2-1-8/h3H,2H2
InChIKeyOOEUNBVQAKJWDC-UHFFFAOYSA-N
XLogP1.59
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate (CID 130725731) is cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate is N#CCOC(=O)c1ncsc1Br.
What is the InChIKey of cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is OOEUNBVQAKJWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O2S/c7-5-4(9-3-12-5)6(10)11-2-1-8/h3H,2H2.
What are the key properties of cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate?
cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 247.07 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 130725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).