3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile

C25H16ClN3OS — CID 11212886

IUPAC3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1
InChIInChI=1S/C25H16ClN3OS/c26-22-3-1-2-20(11-22)23-10-18(13-28)6-9-21(23)15-30-25(24-14-29-16-31-24)19-7-4-17(12-27)5-8-19/h1-11,14,16,25H,15H2
InChIKeyLFEQCNDTFILPLL-UHFFFAOYSA-N
MW441.94 g/mol
LogP6.51
Rot. Bonds6

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

3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile (PubChem CID 11212886) has the molecular formula C25H16ClN3OS and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile
PubChem CID11212886
Molecular FormulaC25H16ClN3OS
Molecular Weight441.94 g/mol
Exact Mass441.07
IUPAC Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1
InChIInChI=1S/C25H16ClN3OS/c26-22-3-1-2-20(11-22)23-10-18(13-28)6-9-21(23)15-30-25(24-14-29-16-31-24)19-7-4-17(12-27)5-8-19/h1-11,14,16,25H,15H2
InChIKeyLFEQCNDTFILPLL-UHFFFAOYSA-N
XLogP6.51
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile (CID 11212886) is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile is N#Cc1ccc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile?
The InChIKey is LFEQCNDTFILPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3OS/c26-22-3-1-2-20(11-22)23-10-18(13-28)6-9-21(23)15-30-25(24-14-29-16-31-24)19-7-4-17(12-27)5-8-19/h1-11,14,16,25H,15H2.
What are the key properties of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile?
3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile has a molecular weight of 441.94 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 11212886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).