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

C26H22N2OS — CID 142093891

IUPAC2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1
InChIInChI=1S/C26H22N2OS/c1-18-6-5-8-20(12-18)16-29-26(25-15-28-17-30-25)21-10-11-22(14-27)24(13-21)23-9-4-3-7-19(23)2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyPTIGZFVZXAJZFC-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.60
Rot. Bonds6

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

2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 142093891) has the molecular formula C26H22N2OS and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID142093891
Molecular FormulaC26H22N2OS
Molecular Weight410.54 g/mol
Exact Mass410.15
IUPAC Name2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1
InChIInChI=1S/C26H22N2OS/c1-18-6-5-8-20(12-18)16-29-26(25-15-28-17-30-25)21-10-11-22(14-27)24(13-21)23-9-4-3-7-19(23)2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyPTIGZFVZXAJZFC-UHFFFAOYSA-N
XLogP6.60
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.60
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-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile (CID 142093891) is 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile is Cc1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c1.
What is the InChIKey of 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is PTIGZFVZXAJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2OS/c1-18-6-5-8-20(12-18)16-29-26(25-15-28-17-30-25)21-10-11-22(14-27)24(13-21)23-9-4-3-7-19(23)2/h3-13,15,17,26H,16H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
2-(2-methylphenyl)-4-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 410.54 g/mol, XLogP of 6.60, 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-[(3-methylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 142093891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).