3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine

C25H20Cl3N3O3S — CID 90113652

IUPAC3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(N4CCOC4)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O3S/c1-35(32,33)18-5-2-4-16(12-18)17-8-9-22(21(28)13-17)31-14-23(30-10-11-34-15-30)29-25(31)24-19(26)6-3-7-20(24)27/h2-9,12-14H,10-11,15H2,1H3
InChIKeyXSOBDFKKUSRNNP-UHFFFAOYSA-N
MW548.88 g/mol
LogP6.36
Rot. Bonds5

About 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine

3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine (PubChem CID 90113652) has the molecular formula C25H20Cl3N3O3S and a molecular weight of 548.88 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine
PubChem CID90113652
Molecular FormulaC25H20Cl3N3O3S
Molecular Weight548.88 g/mol
Exact Mass547.03
IUPAC Name3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(N4CCOC4)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl3N3O3S/c1-35(32,33)18-5-2-4-16(12-18)17-8-9-22(21(28)13-17)31-14-23(30-10-11-34-15-30)29-25(31)24-19(26)6-3-7-20(24)27/h2-9,12-14H,10-11,15H2,1H3
InChIKeyXSOBDFKKUSRNNP-UHFFFAOYSA-N
XLogP6.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine?
The IUPAC name of 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine (CID 90113652) is 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(N4CCOC4)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine?
The InChIKey is XSOBDFKKUSRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O3S/c1-35(32,33)18-5-2-4-16(12-18)17-8-9-22(21(28)13-17)31-14-23(30-10-11-34-15-30)29-25(31)24-19(26)6-3-7-20(24)27/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine?
3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine has a molecular weight of 548.88 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 90113652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).