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

C25H18F2N2OS — CID 142093978

IUPAC4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2cc(F)cc(F)c2)c2cncs2)ccc1C#N
InChIInChI=1S/C25H18F2N2OS/c1-16-4-2-3-5-22(16)23-10-18(6-7-19(23)12-28)25(24-13-29-15-31-24)30-14-17-8-20(26)11-21(27)9-17/h2-11,13,15,25H,14H2,1H3
InChIKeyXTDQIPJFXGYOGZ-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.57
Rot. Bonds6

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

4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 142093978) has the molecular formula C25H18F2N2OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID142093978
Molecular FormulaC25H18F2N2OS
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2cc(F)cc(F)c2)c2cncs2)ccc1C#N
InChIInChI=1S/C25H18F2N2OS/c1-16-4-2-3-5-22(16)23-10-18(6-7-19(23)12-28)25(24-13-29-15-31-24)30-14-17-8-20(26)11-21(27)9-17/h2-11,13,15,25H,14H2,1H3
InChIKeyXTDQIPJFXGYOGZ-UHFFFAOYSA-N
XLogP6.57
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile (CID 142093978) is 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(C(OCc2cc(F)cc(F)c2)c2cncs2)ccc1C#N.
What is the InChIKey of 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is XTDQIPJFXGYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2OS/c1-16-4-2-3-5-22(16)23-10-18(6-7-19(23)12-28)25(24-13-29-15-31-24)30-14-17-8-20(26)11-21(27)9-17/h2-11,13,15,25H,14H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile?
4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 432.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142093978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).