4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole

C24H19NO3S — CID 134065804

IUPAC4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole
SMILESc1ccc(-c2nc(SC3(c4ccccc4)OCCO3)oc2-c2ccccc2)cc1
InChIInChI=1S/C24H19NO3S/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)28-23(25-21)29-24(26-16-17-27-24)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyDTKPNFWZEQIMHG-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.96
Rot. Bonds5

About 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole

4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole (PubChem CID 134065804) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole
PubChem CID134065804
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole
SMILESc1ccc(-c2nc(SC3(c4ccccc4)OCCO3)oc2-c2ccccc2)cc1
InChIInChI=1S/C24H19NO3S/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)28-23(25-21)29-24(26-16-17-27-24)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyDTKPNFWZEQIMHG-UHFFFAOYSA-N
XLogP5.96
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole?
The IUPAC name of 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole (CID 134065804) is 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole.
What is the SMILES notation for 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole?
The canonical SMILES for 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole is c1ccc(-c2nc(SC3(c4ccccc4)OCCO3)oc2-c2ccccc2)cc1.
What is the InChIKey of 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole?
The InChIKey is DTKPNFWZEQIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)28-23(25-21)29-24(26-16-17-27-24)20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole?
4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole has a molecular weight of 401.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3-oxazole is sourced from PubChem (CID 134065804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).