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

C22H17BrN2OS — CID 3689674

IUPAC4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=CC(Br)=Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H17BrN2OS/c1-2-26-20-10-8-17(9-11-20)21-15-27-22(25-21)18(14-24)13-19(23)12-16-6-4-3-5-7-16/h3-13,15H,2H2,1H3
InChIKeyPTVNGMXAPNZPLK-UHFFFAOYSA-N
MW437.36 g/mol
LogP6.55
Rot. Bonds6

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

4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (PubChem CID 3689674) has the molecular formula C22H17BrN2OS and a molecular weight of 437.36 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
PubChem CID3689674
Molecular FormulaC22H17BrN2OS
Molecular Weight437.36 g/mol
Exact Mass436.02
IUPAC Name4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=CC(Br)=Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H17BrN2OS/c1-2-26-20-10-8-17(9-11-20)21-15-27-22(25-21)18(14-24)13-19(23)12-16-6-4-3-5-7-16/h3-13,15H,2H2,1H3
InChIKeyPTVNGMXAPNZPLK-UHFFFAOYSA-N
XLogP6.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 2345996
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (CID 3689674) is 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is CCOc1ccc(-c2csc(C(C#N)=CC(Br)=Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The InChIKey is PTVNGMXAPNZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2OS/c1-2-26-20-10-8-17(9-11-20)21-15-27-22(25-21)18(14-24)13-19(23)12-16-6-4-3-5-7-16/h3-13,15H,2H2,1H3.
What are the key properties of 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile has a molecular weight of 437.36 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 3689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).