(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile

C15H13BrN2S — CID 142841743

IUPAC(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
SMILESCC/C=C/C(C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C15H13BrN2S/c1-2-3-4-12(9-17)15-18-14(10-19-15)11-5-7-13(16)8-6-11/h3-8,10,12H,2H2,1H3/b4-3+
InChIKeyNJJZYZJKCBUNBV-ONEGZZNKSA-N
MW333.25 g/mol
LogP5.15
Rot. Bonds4

About (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile (PubChem CID 142841743) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
PubChem CID142841743
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
SMILESCC/C=C/C(C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C15H13BrN2S/c1-2-3-4-12(9-17)15-18-14(10-19-15)11-5-7-13(16)8-6-11/h3-8,10,12H,2H2,1H3/b4-3+
InChIKeyNJJZYZJKCBUNBV-ONEGZZNKSA-N
XLogP5.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61338979
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-chloro-6-methylpyrimidin-4-yl)acetonitrile
CID 58882164
2-[[(1S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 97353571
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 62645718
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
CID 92966959
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-4-(methylamino)butanamide
CID 119812957

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile?
The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile (CID 142841743) is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile?
The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile is CC/C=C/C(C#N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile?
The InChIKey is NJJZYZJKCBUNBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-2-3-4-12(9-17)15-18-14(10-19-15)11-5-7-13(16)8-6-11/h3-8,10,12H,2H2,1H3/b4-3+.
What are the key properties of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile?
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile has a molecular weight of 333.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile is sourced from PubChem (CID 142841743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).