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

C15H9BrClNO3S — CID 4593945

IUPAC4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2cc(Br)cs2)C(=O)O1
InChIInChI=1S/C15H9BrClNO3S/c1-20-13-3-2-9(17)5-11(13)14-18-12(15(19)21-14)6-10-4-8(16)7-22-10/h2-7H,1H3
InChIKeyUOQRYLABGYMNNB-UHFFFAOYSA-N
MW398.67 g/mol
LogP4.52
Rot. Bonds3

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

4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 4593945) has the molecular formula C15H9BrClNO3S and a molecular weight of 398.67 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID4593945
Molecular FormulaC15H9BrClNO3S
Molecular Weight398.67 g/mol
Exact Mass396.92
IUPAC Name4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2cc(Br)cs2)C(=O)O1
InChIInChI=1S/C15H9BrClNO3S/c1-20-13-3-2-9(17)5-11(13)14-18-12(15(19)21-14)6-10-4-8(16)7-22-10/h2-7H,1H3
InChIKeyUOQRYLABGYMNNB-UHFFFAOYSA-N
XLogP4.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6293358
4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 3687223
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6174976
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126195710

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one (CID 4593945) is 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=NC(=Cc2cc(Br)cs2)C(=O)O1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is UOQRYLABGYMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO3S/c1-20-13-3-2-9(17)5-11(13)14-18-12(15(19)21-14)6-10-4-8(16)7-22-10/h2-7H,1H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 398.67 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4593945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).