[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate

C14H14BrNO5S — CID 59390057

IUPAC[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate
SMILESC/C=C(\OS(C)(=O)=O)c1onc(OCc2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO5S/c1-3-11(21-22(2,17)18)13-12(15)14(16-20-13)19-9-10-7-5-4-6-8-10/h3-8H,9H2,1-2H3/b11-3-
InChIKeyDLKKSBQDDYZLOW-JYOAFUTRSA-N
MW388.24 g/mol
LogP3.35
Rot. Bonds6

About [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate

[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate (PubChem CID 59390057) has the molecular formula C14H14BrNO5S and a molecular weight of 388.24 g/mol. Its IUPAC name is [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate
PubChem CID59390057
Molecular FormulaC14H14BrNO5S
Molecular Weight388.24 g/mol
Exact Mass386.98
IUPAC Name[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate
SMILESC/C=C(\OS(C)(=O)=O)c1onc(OCc2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO5S/c1-3-11(21-22(2,17)18)13-12(15)14(16-20-13)19-9-10-7-5-4-6-8-10/h3-8H,9H2,1-2H3/b11-3-
InChIKeyDLKKSBQDDYZLOW-JYOAFUTRSA-N
XLogP3.35
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(hydroxymethyl)phenyl]-3-phenylmethoxy-1,2-oxazole-5-carboxylic acid
CID 145031213
2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
CID 21089329
5-bromo-3-methyl-6-phenylmethoxypyrimidin-4-one
CID 21090152
[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57235929
4-bromo-3-methoxy-1,2-oxazole-5-carboxylic acid
CID 83867102
benzyl methanesulfonate;formaldehyde
CID 175233269
phenoxymethylbenzene;sulfuric acid
CID 68982967
ethyl 2-methylsulfonyloxy-2-(6-phenylmethoxy-2-pyridinyl)acetate
CID 156856327
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine;formic acid
CID 175548926
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
CID 54569256

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate?
The IUPAC name of [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate (CID 59390057) is [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate.
What is the SMILES notation for [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate?
The canonical SMILES for [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate is C/C=C(\OS(C)(=O)=O)c1onc(OCc2ccccc2)c1Br.
What is the InChIKey of [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate?
The InChIKey is DLKKSBQDDYZLOW-JYOAFUTRSA-N. The full InChI is InChI=1S/C14H14BrNO5S/c1-3-11(21-22(2,17)18)13-12(15)14(16-20-13)19-9-10-7-5-4-6-8-10/h3-8H,9H2,1-2H3/b11-3-.
What are the key properties of [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate?
[(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate has a molecular weight of 388.24 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-bromo-3-phenylmethoxy-1,2-oxazol-5-yl)prop-1-enyl] methanesulfonate is sourced from PubChem (CID 59390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).