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

C17H12BrNO2S — CID 18532776

IUPAC(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C17H12BrNO2S/c1-22-14-8-2-11(3-9-14)10-15-17(20)21-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10+
InChIKeyQNGWFABPTDIUGN-XNTDXEJSSA-N
MW374.26 g/mol
LogP4.52
Rot. Bonds3

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

(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 18532776) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID18532776
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C17H12BrNO2S/c1-22-14-8-2-11(3-9-14)10-15-17(20)21-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10+
InChIKeyQNGWFABPTDIUGN-XNTDXEJSSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.52
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

4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
N-[4-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508816
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 3585244
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (CID 18532776) is (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is CSc1ccc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is QNGWFABPTDIUGN-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c1-22-14-8-2-11(3-9-14)10-15-17(20)21-16(19-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 374.26 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 18532776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).