3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one

C20H15F2N3O2S — CID 2371696

IUPAC3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2S/c1-11-15(12(2)27-24-11)10-28-20-23-17-6-4-3-5-14(17)19(26)25(20)18-8-7-13(21)9-16(18)22/h3-9H,10H2,1-2H3
InChIKeyIMXRKKCDWWHDRP-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.56
Rot. Bonds4

About 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one

3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2371696) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2371696
Molecular FormulaC20H15F2N3O2S
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC Name3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2S/c1-11-15(12(2)27-24-11)10-28-20-23-17-6-4-3-5-14(17)19(26)25(20)18-8-7-13(21)9-16(18)22/h3-9H,10H2,1-2H3
InChIKeyIMXRKKCDWWHDRP-UHFFFAOYSA-N
XLogP4.56
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 2371696) is 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one is Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is IMXRKKCDWWHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c1-11-15(12(2)27-24-11)10-28-20-23-17-6-4-3-5-14(17)19(26)25(20)18-8-7-13(21)9-16(18)22/h3-9H,10H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 399.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2371696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).