1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C30H22F3N3O2S — CID 10311824

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc5sc(C)nc5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H22F3N3O2S/c1-17-4-5-21(18(2)12-17)16-36-27(14-25(30(31,32)33)24(15-34)29(36)37)20-6-8-22(9-7-20)38-23-10-11-28-26(13-23)35-19(3)39-28/h4-14H,16H2,1-3H3
InChIKeyRAADMLNWADJOKN-UHFFFAOYSA-N
MW545.59 g/mol
LogP7.78
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 10311824) has the molecular formula C30H22F3N3O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID10311824
Molecular FormulaC30H22F3N3O2S
Molecular Weight545.59 g/mol
Exact Mass545.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc5sc(C)nc5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H22F3N3O2S/c1-17-4-5-21(18(2)12-17)16-36-27(14-25(30(31,32)33)24(15-34)29(36)37)20-6-8-22(9-7-20)38-23-10-11-28-26(13-23)35-19(3)39-28/h4-14H,16H2,1-3H3
InChIKeyRAADMLNWADJOKN-UHFFFAOYSA-N
XLogP7.78
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 10311824) is 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccc5sc(C)nc5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RAADMLNWADJOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O2S/c1-17-4-5-21(18(2)12-17)16-36-27(14-25(30(31,32)33)24(15-34)29(36)37)20-6-8-22(9-7-20)38-23-10-11-28-26(13-23)35-19(3)39-28/h4-14H,16H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 545.59 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 10311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).