2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole

C24H20ClNO3S — CID 18701532

IUPAC2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H20ClNO3S/c1-16-8-9-19(15-21(16)25)24-23(18-10-12-20(13-11-18)30(2,27)28)26-22(29-24)14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3
InChIKeyDPYLHQXAQBKPSM-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.96
Rot. Bonds5

About 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole

2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 18701532) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID18701532
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Name2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H20ClNO3S/c1-16-8-9-19(15-21(16)25)24-23(18-10-12-20(13-11-18)30(2,27)28)26-22(29-24)14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3
InChIKeyDPYLHQXAQBKPSM-UHFFFAOYSA-N
XLogP5.96
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (CID 18701532) is 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is Cc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is DPYLHQXAQBKPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-16-8-9-19(15-21(16)25)24-23(18-10-12-20(13-11-18)30(2,27)28)26-22(29-24)14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3.
What are the key properties of 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 437.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 18701532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).