2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile

C11H7BrN2S — CID 2790620

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
InChIKeyVBHJUUAUIGGAPS-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.64
Rot. Bonds2

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2790620) has the molecular formula C11H7BrN2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID2790620
Molecular FormulaC11H7BrN2S
Molecular Weight279.16 g/mol
Exact Mass277.95
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
InChIKeyVBHJUUAUIGGAPS-UHFFFAOYSA-N
XLogP3.64
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile (CID 2790620) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is VBHJUUAUIGGAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 279.16 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2790620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).