2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile

C29H28N2OS — CID 142093990

IUPAC2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2c(C)c(C)cc(C)c2C)c2cncs2)ccc1C#N
InChIInChI=1S/C29H28N2OS/c1-18-8-6-7-9-25(18)26-13-23(10-11-24(26)14-30)29(28-15-31-17-33-28)32-16-27-21(4)19(2)12-20(3)22(27)5/h6-13,15,17,29H,16H2,1-5H3
InChIKeyGURDPGNPHRFKEF-UHFFFAOYSA-N
MW452.62 g/mol
LogP7.53
Rot. Bonds6

About 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile

2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 142093990) has the molecular formula C29H28N2OS and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID142093990
Molecular FormulaC29H28N2OS
Molecular Weight452.62 g/mol
Exact Mass452.19
IUPAC Name2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2c(C)c(C)cc(C)c2C)c2cncs2)ccc1C#N
InChIInChI=1S/C29H28N2OS/c1-18-8-6-7-9-25(18)26-13-23(10-11-24(26)14-30)29(28-15-31-17-33-28)32-16-27-21(4)19(2)12-20(3)22(27)5/h6-13,15,17,29H,16H2,1-5H3
InChIKeyGURDPGNPHRFKEF-UHFFFAOYSA-N
XLogP7.53
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile with MolForge

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Related Compounds

3-(3-Chlorophenyl)-4-{[(4-cyanophenyl)(1,3-thiazol-5-yl)methoxy]methyl}benzonitrile
CID 11212886
4-[(2,5-Difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 10203097
5-[1-(4-Cyanophenyl)-3-(4-fluorophenyl)-1-hydroxypropyl]thiazole
CID 21843577
4-[[(4-Cyanophenyl)-hydroxy-(1,3-thiazol-5-yl)methoxy]methyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 117640561
5-[[1-(4-Fluorophenyl)naphthalen-2-yl]methoxy-(4-methylsulfonylphenyl)methyl]-1,3-thiazole
CID 140383246
5-[(4-Fluorophenyl)-[[1-(4-methylsulfonylphenyl)naphthalen-2-yl]methoxy]methyl]-1,3-thiazole
CID 140383272
4-[[(4-Cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile
CID 142093918
4-[(3,5-Difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 142093978
4-[(4-Cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 142094075
2-(2-Methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094080
2-(2-Methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]benzonitrile
CID 142094090
4-[(2-Fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 142094095

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile (CID 142093990) is 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile is Cc1ccccc1-c1cc(C(OCc2c(C)c(C)cc(C)c2C)c2cncs2)ccc1C#N.
What is the InChIKey of 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is GURDPGNPHRFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2OS/c1-18-8-6-7-9-25(18)26-13-23(10-11-24(26)14-30)29(28-15-31-17-33-28)32-16-27-21(4)19(2)12-20(3)22(27)5/h6-13,15,17,29H,16H2,1-5H3.
What are the key properties of 2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile?
2-(2-methylphenyl)-4-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 452.62 g/mol, XLogP of 7.53, 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-[(2,3,5,6-tetramethylphenyl)methoxy-(1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 142093990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).