2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid

C6H3BrN2O2S — CID 137479874

IUPAC2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1nc(Br)cs1
InChIInChI=1S/C6H3BrN2O2S/c7-4-2-12-5(9-4)3(1-8)6(10)11/h2-3H,(H,10,11)
InChIKeySCZGKWQUUPFRBI-UHFFFAOYSA-N
MW247.07 g/mol
LogP1.60
Rot. Bonds2

About 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid

2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid (PubChem CID 137479874) has the molecular formula C6H3BrN2O2S and a molecular weight of 247.07 g/mol. Its IUPAC name is 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid
PubChem CID137479874
Molecular FormulaC6H3BrN2O2S
Molecular Weight247.07 g/mol
Exact Mass245.91
IUPAC Name2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1nc(Br)cs1
InChIInChI=1S/C6H3BrN2O2S/c7-4-2-12-5(9-4)3(1-8)6(10)11/h2-3H,(H,10,11)
InChIKeySCZGKWQUUPFRBI-UHFFFAOYSA-N
XLogP1.60
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid?
The IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid (CID 137479874) is 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid.
What is the SMILES notation for 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid?
The canonical SMILES for 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid is N#CC(C(=O)O)c1nc(Br)cs1.
What is the InChIKey of 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid?
The InChIKey is SCZGKWQUUPFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O2S/c7-4-2-12-5(9-4)3(1-8)6(10)11/h2-3H,(H,10,11).
What are the key properties of 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid?
2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid has a molecular weight of 247.07 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetic acid is sourced from PubChem (CID 137479874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).