5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile

C20H13BrN2S — CID 23762350

IUPAC5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile
SMILESN#CC(=CC=Cc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C20H13BrN2S/c21-18-11-9-16(10-12-18)19-14-24-20(23-19)8-4-7-17(13-22)15-5-2-1-3-6-15/h1-12,14H
InChIKeyCSVVULFJRHYTIX-UHFFFAOYSA-N
MW393.31 g/mol
LogP6.19
Rot. Bonds4

About 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile

5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile (PubChem CID 23762350) has the molecular formula C20H13BrN2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile
PubChem CID23762350
Molecular FormulaC20H13BrN2S
Molecular Weight393.31 g/mol
Exact Mass392.00
IUPAC Name5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile
SMILESN#CC(=CC=Cc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1
InChIInChI=1S/C20H13BrN2S/c21-18-11-9-16(10-12-18)19-14-24-20(23-19)8-4-7-17(13-22)15-5-2-1-3-6-15/h1-12,14H
InChIKeyCSVVULFJRHYTIX-UHFFFAOYSA-N
XLogP6.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(2E,4E)-5-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)penta-2,4-dienenitrile
CID 2212670
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 2840041
4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
CID 135409428
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4675002
2-[2-(3-bromophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4690778
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4710356
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358
(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 1352095

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile?
The IUPAC name of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile (CID 23762350) is 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile?
The canonical SMILES for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile is N#CC(=CC=Cc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1.
What is the InChIKey of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile?
The InChIKey is CSVVULFJRHYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2S/c21-18-11-9-16(10-12-18)19-14-24-20(23-19)8-4-7-17(13-22)15-5-2-1-3-6-15/h1-12,14H.
What are the key properties of 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile?
5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile has a molecular weight of 393.31 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 23762350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).