2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile

C18H14N2OS — CID 70842869

IUPAC2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile
SMILESCOc1ccc(-c2ccc(-c3ncc(C)s3)cc2C#N)cc1
InChIInChI=1S/C18H14N2OS/c1-12-11-20-18(22-12)14-5-8-17(15(9-14)10-19)13-3-6-16(21-2)7-4-13/h3-9,11H,1-2H3
InChIKeyXKJHNWIWGZSDAX-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile

2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile (PubChem CID 70842869) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile
PubChem CID70842869
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile
SMILESCOc1ccc(-c2ccc(-c3ncc(C)s3)cc2C#N)cc1
InChIInChI=1S/C18H14N2OS/c1-12-11-20-18(22-12)14-5-8-17(15(9-14)10-19)13-3-6-16(21-2)7-4-13/h3-9,11H,1-2H3
InChIKeyXKJHNWIWGZSDAX-UHFFFAOYSA-N
XLogP4.67
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile (CID 70842869) is 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile is COc1ccc(-c2ccc(-c3ncc(C)s3)cc2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile?
The InChIKey is XKJHNWIWGZSDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-12-11-20-18(22-12)14-5-8-17(15(9-14)10-19)13-3-6-16(21-2)7-4-13/h3-9,11H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile?
2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 70842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).