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

C22H19IN2S — CID 92972046

IUPAC(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccccc3I)n2)cc1
InChIInChI=1S/C22H19IN2S/c1-2-3-6-16-9-11-17(12-10-16)21-15-26-22(25-21)19(14-24)13-18-7-4-5-8-20(18)23/h4-5,7-13,15H,2-3,6H2,1H3/b19-13-
InChIKeyUYPHBTDDSQJUCE-UYRXBGFRSA-N
MW470.38 g/mol
LogP6.82
Rot. Bonds6

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

(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile (PubChem CID 92972046) has the molecular formula C22H19IN2S and a molecular weight of 470.38 g/mol. Its IUPAC name is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
PubChem CID92972046
Molecular FormulaC22H19IN2S
Molecular Weight470.38 g/mol
Exact Mass470.03
IUPAC Name(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
SMILESCCCCc1ccc(-c2csc(/C(C#N)=C\c3ccccc3I)n2)cc1
InChIInChI=1S/C22H19IN2S/c1-2-3-6-16-9-11-17(12-10-16)21-15-26-22(25-21)19(14-24)13-18-7-4-5-8-20(18)23/h4-5,7-13,15H,2-3,6H2,1H3/b19-13-
InChIKeyUYPHBTDDSQJUCE-UYRXBGFRSA-N
XLogP6.82
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile (CID 92972046) is (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile is CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccccc3I)n2)cc1.
What is the InChIKey of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile?
The InChIKey is UYPHBTDDSQJUCE-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H19IN2S/c1-2-3-6-16-9-11-17(12-10-16)21-15-26-22(25-21)19(14-24)13-18-7-4-5-8-20(18)23/h4-5,7-13,15H,2-3,6H2,1H3/b19-13-.
What are the key properties of (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile?
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile has a molecular weight of 470.38 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 92972046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).