(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C16H9BrN2S2 — CID 6156896

IUPAC(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9BrN2S2/c17-13-5-3-11(4-6-13)8-12(9-18)16-19-14(10-21-16)15-2-1-7-20-15/h1-8,10H/b12-8+
InChIKeyAEEMLFSWYOVSKK-XYOKQWHBSA-N
MW373.30 g/mol
LogP5.70
Rot. Bonds3

About (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6156896) has the molecular formula C16H9BrN2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID6156896
Molecular FormulaC16H9BrN2S2
Molecular Weight373.30 g/mol
Exact Mass371.94
IUPAC Name(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C16H9BrN2S2/c17-13-5-3-11(4-6-13)8-12(9-18)16-19-14(10-21-16)15-2-1-7-20-15/h1-8,10H/b12-8+
InChIKeyAEEMLFSWYOVSKK-XYOKQWHBSA-N
XLogP5.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6156896) is (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cccs2)cs1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is AEEMLFSWYOVSKK-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H9BrN2S2/c17-13-5-3-11(4-6-13)8-12(9-18)16-19-14(10-21-16)15-2-1-7-20-15/h1-8,10H/b12-8+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 373.30 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).