(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one

C14H7BrClNO2S — CID 47024923

IUPAC(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C/c1csc(Br)c1
InChIInChI=1S/C14H7BrClNO2S/c15-12-5-8(7-20-12)4-11-14(18)19-13(17-11)9-2-1-3-10(16)6-9/h1-7H/b11-4+
InChIKeyHQDPVLAHTPRTQH-NYYWCZLTSA-N
MW368.64 g/mol
LogP4.51
Rot. Bonds2

About (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one

(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 47024923) has the molecular formula C14H7BrClNO2S and a molecular weight of 368.64 g/mol. Its IUPAC name is (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
PubChem CID47024923
Molecular FormulaC14H7BrClNO2S
Molecular Weight368.64 g/mol
Exact Mass366.91
IUPAC Name(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=N/C1=C/c1csc(Br)c1
InChIInChI=1S/C14H7BrClNO2S/c15-12-5-8(7-20-12)4-11-14(18)19-13(17-11)9-2-1-3-10(16)6-9/h1-7H/b11-4+
InChIKeyHQDPVLAHTPRTQH-NYYWCZLTSA-N
XLogP4.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.51
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

2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 26496649
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-2-(3-chlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312954
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 97433512
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one (CID 47024923) is (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1csc(Br)c1.
What is the InChIKey of (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is HQDPVLAHTPRTQH-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H7BrClNO2S/c15-12-5-8(7-20-12)4-11-14(18)19-13(17-11)9-2-1-3-10(16)6-9/h1-7H/b11-4+.
What are the key properties of (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one?
(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 368.64 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 47024923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).