2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C21H16FN3O2S — CID 41361416

IUPAC2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ncc(-c3ccc(F)cc3)o2)nc2ccccc2c1=O
InChIInChI=1S/C21H16FN3O2S/c1-2-11-25-20(26)16-5-3-4-6-17(16)24-21(25)28-13-19-23-12-18(27-19)14-7-9-15(22)10-8-14/h2-10,12H,1,11,13H2
InChIKeyQHOYNHAJMRCIQH-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.67
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 41361416) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID41361416
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ncc(-c3ccc(F)cc3)o2)nc2ccccc2c1=O
InChIInChI=1S/C21H16FN3O2S/c1-2-11-25-20(26)16-5-3-4-6-17(16)24-21(25)28-13-19-23-12-18(27-19)14-7-9-15(22)10-8-14/h2-10,12H,1,11,13H2
InChIKeyQHOYNHAJMRCIQH-UHFFFAOYSA-N
XLogP4.67
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 55482715
3-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36562761
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 41361416) is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2ncc(-c3ccc(F)cc3)o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is QHOYNHAJMRCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-2-11-25-20(26)16-5-3-4-6-17(16)24-21(25)28-13-19-23-12-18(27-19)14-7-9-15(22)10-8-14/h2-10,12H,1,11,13H2.
What are the key properties of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 393.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 41361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).