4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile

C28H20N4OS — CID 142094117

IUPAC4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile
SMILESCc1cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c(C#N)cc1C#N
InChIInChI=1S/C28H20N4OS/c1-18-5-3-4-6-25(18)26-11-20(7-8-21(26)12-29)28(27-15-32-17-34-27)33-16-24-9-19(2)22(13-30)10-23(24)14-31/h3-11,15,17,28H,16H2,1-2H3
InChIKeyGXELGQWSRPPXET-UHFFFAOYSA-N
MW460.56 g/mol
LogP6.35
Rot. Bonds6

About 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile

4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile (PubChem CID 142094117) has the molecular formula C28H20N4OS and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile
PubChem CID142094117
Molecular FormulaC28H20N4OS
Molecular Weight460.56 g/mol
Exact Mass460.14
IUPAC Name4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile
SMILESCc1cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c(C#N)cc1C#N
InChIInChI=1S/C28H20N4OS/c1-18-5-3-4-6-25(18)26-11-20(7-8-21(26)12-29)28(27-15-32-17-34-27)33-16-24-9-19(2)22(13-30)10-23(24)14-31/h3-11,15,17,28H,16H2,1-2H3
InChIKeyGXELGQWSRPPXET-UHFFFAOYSA-N
XLogP6.35
TPSA93.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile (CID 142094117) is 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile is Cc1cc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncs2)c(C#N)cc1C#N.
What is the InChIKey of 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile?
The InChIKey is GXELGQWSRPPXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4OS/c1-18-5-3-4-6-25(18)26-11-20(7-8-21(26)12-29)28(27-15-32-17-34-27)33-16-24-9-19(2)22(13-30)10-23(24)14-31/h3-11,15,17,28H,16H2,1-2H3.
What are the key properties of 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile?
4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile has a molecular weight of 460.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-cyano-3-(2-methylphenyl)phenyl]-(1,3-thiazol-5-yl)methoxy]methyl]-6-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 142094117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).