[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate

C17H12FNO5S — CID 2184509

IUPAC[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C17H12FNO5S/c1-25(21,22)24-14-8-2-11(3-9-14)10-15-17(20)23-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-
InChIKeyXZJSPTBKTGVNES-GDNBJRDFSA-N
MW361.35 g/mol
LogP2.51
Rot. Bonds4

About [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate

[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (PubChem CID 2184509) has the molecular formula C17H12FNO5S and a molecular weight of 361.35 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
PubChem CID2184509
Molecular FormulaC17H12FNO5S
Molecular Weight361.35 g/mol
Exact Mass361.04
IUPAC Name[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C17H12FNO5S/c1-25(21,22)24-14-8-2-11(3-9-14)10-15-17(20)23-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-
InChIKeyXZJSPTBKTGVNES-GDNBJRDFSA-N
XLogP2.51
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187
(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2182196
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 2277072
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (CID 2184509) is [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The InChIKey is XZJSPTBKTGVNES-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12FNO5S/c1-25(21,22)24-14-8-2-11(3-9-14)10-15-17(20)23-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-.
What are the key properties of [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate has a molecular weight of 361.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2184509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).