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

C18H14BrNO5S — CID 2935428

IUPAC[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCc1cccc(C2=NC(=Cc3cc(Br)ccc3OS(C)(=O)=O)C(=O)O2)c1
InChIInChI=1S/C18H14BrNO5S/c1-11-4-3-5-12(8-11)17-20-15(18(21)24-17)10-13-9-14(19)6-7-16(13)25-26(2,22)23/h3-10H,1-2H3
InChIKeyUWNSYLFKACNVGS-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.44
Rot. Bonds4

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

[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (PubChem CID 2935428) has the molecular formula C18H14BrNO5S and a molecular weight of 436.28 g/mol. Its IUPAC name is [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
PubChem CID2935428
Molecular FormulaC18H14BrNO5S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Name[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
SMILESCc1cccc(C2=NC(=Cc3cc(Br)ccc3OS(C)(=O)=O)C(=O)O2)c1
InChIInChI=1S/C18H14BrNO5S/c1-11-4-3-5-12(8-11)17-20-15(18(21)24-17)10-13-9-14(19)6-7-16(13)25-26(2,22)23/h3-10H,1-2H3
InChIKeyUWNSYLFKACNVGS-UHFFFAOYSA-N
XLogP3.44
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.44
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'}

Analyze [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6067183
4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3616862
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648
[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6045220
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432374
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate (CID 2935428) is [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is Cc1cccc(C2=NC(=Cc3cc(Br)ccc3OS(C)(=O)=O)C(=O)O2)c1.
What is the InChIKey of [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
The InChIKey is UWNSYLFKACNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5S/c1-11-4-3-5-12(8-11)17-20-15(18(21)24-17)10-13-9-14(19)6-7-16(13)25-26(2,22)23/h3-10H,1-2H3.
What are the key properties of [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate?
[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate has a molecular weight of 436.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2935428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).