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

C15H14Br2N4O2S2 — CID 159460094

IUPAC2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1.N#CCc1nc(Br)cs1
InChIInChI=1S/C10H11BrN2O2S.C5H3BrN2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8;6-4-3-9-5(8-4)1-2-7/h5-6H,1-3H3;3H,1H2
InChIKeyLUMFHHDJNGCDRJ-UHFFFAOYSA-N
MW506.25 g/mol
LogP4.83
Rot. Bonds3

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

2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate (PubChem CID 159460094) has the molecular formula C15H14Br2N4O2S2 and a molecular weight of 506.25 g/mol. Its IUPAC name is 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Name2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
PubChem CID159460094
Molecular FormulaC15H14Br2N4O2S2
Molecular Weight506.25 g/mol
Exact Mass503.89
IUPAC Name2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1.N#CCc1nc(Br)cs1
InChIInChI=1S/C10H11BrN2O2S.C5H3BrN2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8;6-4-3-9-5(8-4)1-2-7/h5-6H,1-3H3;3H,1H2
InChIKeyLUMFHHDJNGCDRJ-UHFFFAOYSA-N
XLogP4.83
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The IUPAC name of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate (CID 159460094) is 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate.
What is the SMILES notation for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The canonical SMILES for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate is CC(C)(C)OC(=O)C(C#N)c1nc(Br)cs1.N#CCc1nc(Br)cs1.
What is the InChIKey of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
The InChIKey is LUMFHHDJNGCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S.C5H3BrN2S/c1-10(2,3)15-9(14)6(4-12)8-13-7(11)5-16-8;6-4-3-9-5(8-4)1-2-7/h5-6H,1-3H3;3H,1H2.
What are the key properties of 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate?
2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate has a molecular weight of 506.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate is sourced from PubChem (CID 159460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).