(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

C18H15BrN2O3S — CID 93030798

IUPAC(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(N2CCOCC2)s1
InChIInChI=1S/C18H15BrN2O3S/c19-13-3-1-12(2-4-13)17-20-15(18(22)24-17)11-14-5-6-16(25-14)21-7-9-23-10-8-21/h1-6,11H,7-10H2/b15-11+
InChIKeyZLKVAIFVNXLSQC-RVDMUPIBSA-N
MW419.30 g/mol
LogP3.69
Rot. Bonds3

About (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 93030798) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID93030798
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(N2CCOCC2)s1
InChIInChI=1S/C18H15BrN2O3S/c19-13-3-1-12(2-4-13)17-20-15(18(22)24-17)11-14-5-6-16(25-14)21-7-9-23-10-8-21/h1-6,11H,7-10H2/b15-11+
InChIKeyZLKVAIFVNXLSQC-RVDMUPIBSA-N
XLogP3.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-iodophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 3656376
2-(3-chlorophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 3692189
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
(4E)-2-(4-hydroxyphenyl)-4-[[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]methylidene]-1,3-oxazol-5-one
CID 136846535
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660
(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6257969
(4Z)-2-(4-bromophenyl)-4-[(4,5-dibromofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19662789
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 93030798) is (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(N2CCOCC2)s1.
What is the InChIKey of (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZLKVAIFVNXLSQC-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c19-13-3-1-12(2-4-13)17-20-15(18(22)24-17)11-14-5-6-16(25-14)21-7-9-23-10-8-21/h1-6,11H,7-10H2/b15-11+.
What are the key properties of (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 419.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 93030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).