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

C25H19FN2OS — CID 142094095

IUPAC4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccccc2F)c2cncs2)ccc1C#N
InChIInChI=1S/C25H19FN2OS/c1-17-6-2-4-8-21(17)22-12-18(10-11-19(22)13-27)25(24-14-28-16-30-24)29-15-20-7-3-5-9-23(20)26/h2-12,14,16,25H,15H2,1H3
InChIKeyMUOXXTAABQKFMY-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.44
Rot. Bonds6

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

4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 142094095) has the molecular formula C25H19FN2OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID142094095
Molecular FormulaC25H19FN2OS
Molecular Weight414.51 g/mol
Exact Mass414.12
IUPAC Name4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccccc2F)c2cncs2)ccc1C#N
InChIInChI=1S/C25H19FN2OS/c1-17-6-2-4-8-21(17)22-12-18(10-11-19(22)13-27)25(24-14-28-16-30-24)29-15-20-7-3-5-9-23(20)26/h2-12,14,16,25H,15H2,1H3
InChIKeyMUOXXTAABQKFMY-UHFFFAOYSA-N
XLogP6.44
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (CID 142094095) is 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(C(OCc2ccccc2F)c2cncs2)ccc1C#N.
What is the InChIKey of 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is MUOXXTAABQKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2OS/c1-17-6-2-4-8-21(17)22-12-18(10-11-19(22)13-27)25(24-14-28-16-30-24)29-15-20-7-3-5-9-23(20)26/h2-12,14,16,25H,15H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).