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4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile

C26H19N3O2S — CID 118421549

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2OCC(O)(c2ccc(C#N)cc2)c2cncs2)cc1
InChIInChI=1S/C26H19N3O2S/c1-18-2-7-21(8-3-18)23-12-20(14-28)6-11-24(23)31-16-26(30,25-15-29-17-32-25)22-9-4-19(13-27)5-10-22/h2-12,15,17,30H,16H2,1H3
InChIKeyCAZSCSFBCITNOU-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.18
Rot. Bonds6

About 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile

4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile (PubChem CID 118421549) has the molecular formula C26H19N3O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile
PubChem CID118421549
Molecular FormulaC26H19N3O2S
Molecular Weight437.52 g/mol
Exact Mass437.12
IUPAC Name4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2OCC(O)(c2ccc(C#N)cc2)c2cncs2)cc1
InChIInChI=1S/C26H19N3O2S/c1-18-2-7-21(8-3-18)23-12-20(14-28)6-11-24(23)31-16-26(30,25-15-29-17-32-25)22-9-4-19(13-27)5-10-22/h2-12,15,17,30H,16H2,1H3
InChIKeyCAZSCSFBCITNOU-UHFFFAOYSA-N
XLogP5.18
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile (CID 118421549) is 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile is Cc1ccc(-c2cc(C#N)ccc2OCC(O)(c2ccc(C#N)cc2)c2cncs2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile?
The InChIKey is CAZSCSFBCITNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S/c1-18-2-7-21(8-3-18)23-12-20(14-28)6-11-24(23)31-16-26(30,25-15-29-17-32-25)22-9-4-19(13-27)5-10-22/h2-12,15,17,30H,16H2,1H3.
What are the key properties of 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile?
4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile has a molecular weight of 437.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 118421549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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