(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one

C14H12FNO2S — CID 129175068

IUPAC(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nc(S/C=C/C(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C14H12FNO2S/c1-9-10(2)18-14(16-9)19-8-7-13(17)11-3-5-12(15)6-4-11/h3-8H,1-2H3/b8-7+
InChIKeyFAIWFFYKFQKNHK-BQYQJAHWSA-N
MW277.32 g/mol
LogP3.92
Rot. Bonds4

About (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 129175068) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID129175068
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1nc(S/C=C/C(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C14H12FNO2S/c1-9-10(2)18-14(16-9)19-8-7-13(17)11-3-5-12(15)6-4-11/h3-8H,1-2H3/b8-7+
InChIKeyFAIWFFYKFQKNHK-BQYQJAHWSA-N
XLogP3.92
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175087
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 9457338
1-(2,5-Difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 53587719
2-[(2,3-Difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436709
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 71896984
(3R)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 94147565
(3S)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 94147566
(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307635
(2R)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307636
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520139
1-(2,5-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520140
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 103520176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 129175068) is (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one is Cc1nc(S/C=C/C(=O)c2ccc(F)cc2)oc1C.
What is the InChIKey of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FAIWFFYKFQKNHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12FNO2S/c1-9-10(2)18-14(16-9)19-8-7-13(17)11-3-5-12(15)6-4-11/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 277.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 129175068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).