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

C16H12BrNO4S — CID 3687223

IUPAC4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cc(Br)cs3)C(=O)O2)cc1OC
InChIInChI=1S/C16H12BrNO4S/c1-20-13-4-3-9(5-14(13)21-2)15-18-12(16(19)22-15)7-11-6-10(17)8-23-11/h3-8H,1-2H3
InChIKeyZQDBCBWGKGVANE-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.87
Rot. Bonds4

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

4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3687223) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID3687223
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Name4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3cc(Br)cs3)C(=O)O2)cc1OC
InChIInChI=1S/C16H12BrNO4S/c1-20-13-4-3-9(5-14(13)21-2)15-18-12(16(19)22-15)7-11-6-10(17)8-23-11/h3-8H,1-2H3
InChIKeyZQDBCBWGKGVANE-UHFFFAOYSA-N
XLogP3.87
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.87
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

4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 4593945
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779200
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937529
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
2-(3,4-dimethoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one
CID 73399454
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
(4Z)-2-(3-bromo-4-methoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6031240

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one (CID 3687223) is 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3cc(Br)cs3)C(=O)O2)cc1OC.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is ZQDBCBWGKGVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c1-20-13-4-3-9(5-14(13)21-2)15-18-12(16(19)22-15)7-11-6-10(17)8-23-11/h3-8H,1-2H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one?
4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 394.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3687223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).