2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile

C25H20N2OS — CID 70131898

IUPAC2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccccc2)c2cncs2)ccc1C#N
InChIInChI=1S/C25H20N2OS/c1-18-7-5-6-10-22(18)23-13-20(11-12-21(23)14-26)25(24-15-27-17-29-24)28-16-19-8-3-2-4-9-19/h2-13,15,17,25H,16H2,1H3
InChIKeyKNUKAZNMAFHEGV-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.30
Rot. Bonds6

About 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile

2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 70131898) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID70131898
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccccc2)c2cncs2)ccc1C#N
InChIInChI=1S/C25H20N2OS/c1-18-7-5-6-10-22(18)23-13-20(11-12-21(23)14-26)25(24-15-27-17-29-24)28-16-19-8-3-2-4-9-19/h2-13,15,17,25H,16H2,1H3
InChIKeyKNUKAZNMAFHEGV-UHFFFAOYSA-N
XLogP6.30
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile (CID 70131898) is 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile is Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncs2)ccc1C#N.
What is the InChIKey of 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is KNUKAZNMAFHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-18-7-5-6-10-22(18)23-13-20(11-12-21(23)14-26)25(24-15-27-17-29-24)28-16-19-8-3-2-4-9-19/h2-13,15,17,25H,16H2,1H3.
What are the key properties of 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile?
2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 396.52 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 70131898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).