(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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Related Compounds

4-(4-(4-Methoxyphenyl)thiazol-2-yl)phenol
CID 829532
4-{4-[(4-Methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine
CID 145704648
4-(3,4-Difluorophenyl)-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
CID 2742375
4-(4-Methoxy-phenyl)-2-(2-methyl-tetrahydro-pyran-4-yl)-thiazole
CID 16682543
4-(3-Methoxyphenyl)-2-phenyl-1,3-thiazole
CID 18731901
2,4-Bis(3-Methoxyphenyl)Thiazole
CID 24431784
4-[2-[4-(4-benzyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504973
4-[2-[6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71505165
2-(4-Phenyl-thiazol-2-yl)-benzo[f]chromen-3-ylideneamine
CID 1888321
2-{2-[(4-Ethoxyphenyl)amino]-1-propen-1-yl}-3,4-diphenyl-1,3-thiazol-3-ium bromide
CID 5344910
(E)-2-(4-(4-hydroxyphenyl)thiazol-2-yl)-3-(4-isopropylphenyl)acrylonitrile
CID 5731419
2-(4-[1,1'-Biphenyl]-4-yl-1,3-thiazol-2-yl)-3-(2,5-dimethoxyphenyl)acrylonitrile
CID 5760665

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).