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

C13H10FNO2S — CID 129175087

IUPAC(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1coc(S/C=C/C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FNO2S/c1-9-8-17-13(15-9)18-7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+
InChIKeyPZMDQEHRJZYVLY-VOTSOKGWSA-N
MW263.29 g/mol
LogP3.61
Rot. Bonds4

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

(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one (PubChem CID 129175087) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
PubChem CID129175087
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1coc(S/C=C/C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FNO2S/c1-9-8-17-13(15-9)18-7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+
InChIKeyPZMDQEHRJZYVLY-VOTSOKGWSA-N
XLogP3.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 129175068
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
(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-(3-Fluoro-4-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520159
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 103520176
1-(2-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520225
1-(3,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 103520241
Methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one (CID 129175087) is (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one is Cc1coc(S/C=C/C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is PZMDQEHRJZYVLY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-9-8-17-13(15-9)18-7-6-12(16)10-2-4-11(14)5-3-10/h2-8H,1H3/b7-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 263.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).