2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one

C24H16ClN3O2S — CID 16605209

IUPAC2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccccc1
InChIInChI=1S/C24H16ClN3O2S/c25-17-12-10-16(11-13-17)22-14-19(30-27-22)15-31-24-26-21-9-5-4-8-20(21)23(29)28(24)18-6-2-1-3-7-18/h1-14H,15H2
InChIKeyJOCCPEMYPYDXJH-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.99
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one

2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 16605209) has the molecular formula C24H16ClN3O2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID16605209
Molecular FormulaC24H16ClN3O2S
Molecular Weight445.93 g/mol
Exact Mass445.07
IUPAC Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccccc1
InChIInChI=1S/C24H16ClN3O2S/c25-17-12-10-16(11-13-17)22-14-19(30-27-22)15-31-24-26-21-9-5-4-8-20(21)23(29)28(24)18-6-2-1-3-7-18/h1-14H,15H2
InChIKeyJOCCPEMYPYDXJH-UHFFFAOYSA-N
XLogP5.99
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one (CID 16605209) is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2cc(-c3ccc(Cl)cc3)no2)n1-c1ccccc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is JOCCPEMYPYDXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2S/c25-17-12-10-16(11-13-17)22-14-19(30-27-22)15-31-24-26-21-9-5-4-8-20(21)23(29)28(24)18-6-2-1-3-7-18/h1-14H,15H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 445.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 16605209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).