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

C21H15BrN2OS — CID 2345996

IUPAC(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\C(Br)=C\c3ccccc3)n2)cc1
InChIInChI=1S/C21H15BrN2OS/c1-25-19-9-7-16(8-10-19)20-14-26-21(24-20)17(13-23)12-18(22)11-15-5-3-2-4-6-15/h2-12,14H,1H3/b17-12-,18-11-
InChIKeyJIKDJOFBGQVBRD-NOQBVXGDSA-N
MW423.34 g/mol
LogP6.16
Rot. Bonds5

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

(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (PubChem CID 2345996) has the molecular formula C21H15BrN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
PubChem CID2345996
Molecular FormulaC21H15BrN2OS
Molecular Weight423.34 g/mol
Exact Mass422.01
IUPAC Name(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\C(Br)=C\c3ccccc3)n2)cc1
InChIInChI=1S/C21H15BrN2OS/c1-25-19-9-7-16(8-10-19)20-14-26-21(24-20)17(13-23)12-18(22)11-15-5-3-2-4-6-15/h2-12,14H,1H3/b17-12-,18-11-
InChIKeyJIKDJOFBGQVBRD-NOQBVXGDSA-N
XLogP6.16
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.16
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

4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 3689674
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile (CID 2345996) is (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is COc1ccc(-c2csc(/C(C#N)=C\C(Br)=C\c3ccccc3)n2)cc1.
What is the InChIKey of (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
The InChIKey is JIKDJOFBGQVBRD-NOQBVXGDSA-N. The full InChI is InChI=1S/C21H15BrN2OS/c1-25-19-9-7-16(8-10-19)20-14-26-21(24-20)17(13-23)12-18(22)11-15-5-3-2-4-6-15/h2-12,14H,1H3/b17-12-,18-11-.
What are the key properties of (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile?
(2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile has a molecular weight of 423.34 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-bromo-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 2345996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).