(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C28H24N2OS — CID 7089055

IUPAC(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C28H24N2OS/c1-2-3-17-31-26-15-9-21(10-16-26)18-25(19-29)28-30-27(20-32-28)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h4-16,18,20H,2-3,17H2,1H3/b25-18-
InChIKeyBUUNNRAPFDQXFY-BWAHOGKJSA-N
MW436.58 g/mol
LogP7.72
Rot. Bonds8

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

(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7089055) has the molecular formula C28H24N2OS and a molecular weight of 436.58 g/mol. Its IUPAC name is (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7089055
Molecular FormulaC28H24N2OS
Molecular Weight436.58 g/mol
Exact Mass436.16
IUPAC Name(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C28H24N2OS/c1-2-3-17-31-26-15-9-21(10-16-26)18-25(19-29)28-30-27(20-32-28)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h4-16,18,20H,2-3,17H2,1H3/b25-18-
InChIKeyBUUNNRAPFDQXFY-BWAHOGKJSA-N
XLogP7.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7089055) is (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is BUUNNRAPFDQXFY-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H24N2OS/c1-2-3-17-31-26-15-9-21(10-16-26)18-25(19-29)28-30-27(20-32-28)24-13-11-23(12-14-24)22-7-5-4-6-8-22/h4-16,18,20H,2-3,17H2,1H3/b25-18-.
What are the key properties of (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 436.58 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7089055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).