2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile

C20H15IN2OS — CID 2840464

IUPAC2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=Cc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C20H15IN2OS/c1-2-24-18-9-5-15(6-10-18)19-13-25-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,2H2,1H3
InChIKeyFBMXXIQOSYELHQ-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.88
Rot. Bonds5

About 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile (PubChem CID 2840464) has the molecular formula C20H15IN2OS and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
PubChem CID2840464
Molecular FormulaC20H15IN2OS
Molecular Weight458.32 g/mol
Exact Mass457.99
IUPAC Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=Cc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C20H15IN2OS/c1-2-24-18-9-5-15(6-10-18)19-13-25-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,2H2,1H3
InChIKeyFBMXXIQOSYELHQ-UHFFFAOYSA-N
XLogP5.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3301798
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
3-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4192363
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
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
4-bromo-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 3689674
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110532801
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile (CID 2840464) is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile is CCOc1ccc(-c2csc(C(C#N)=Cc3ccc(I)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is FBMXXIQOSYELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN2OS/c1-2-24-18-9-5-15(6-10-18)19-13-25-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,2H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile?
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 458.32 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 2840464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).