tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate

C10H11BrN2O2S — CID 137479877

IUPACtert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1
InChIInChI=1S/C10H11BrN2O2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8/h5-6H,1-3H3
InChIKeyVXMCTENMLGLBOH-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate

tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate (PubChem CID 137479877) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
PubChem CID137479877
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1
InChIInChI=1S/C10H11BrN2O2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8/h5-6H,1-3H3
InChIKeyVXMCTENMLGLBOH-UHFFFAOYSA-N
XLogP2.85
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate (CID 137479877) is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The canonical SMILES for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate is CC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1.
What is the InChIKey of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The InChIKey is VXMCTENMLGLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8/h5-6H,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate has a molecular weight of 303.18 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate is sourced from PubChem (CID 137479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).