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

C14H6BrCl2NO2S — CID 6293358

IUPAC(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cs1
InChIInChI=1S/C14H6BrCl2NO2S/c15-7-3-9(21-6-7)5-12-14(19)20-13(18-12)10-2-1-8(16)4-11(10)17/h1-6H/b12-5-
InChIKeyXNDLSDDDRAZHHC-XGICHPGQSA-N
MW403.08 g/mol
LogP5.16
Rot. Bonds2

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

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 6293358) has the molecular formula C14H6BrCl2NO2S and a molecular weight of 403.08 g/mol. Its IUPAC name is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID6293358
Molecular FormulaC14H6BrCl2NO2S
Molecular Weight403.08 g/mol
Exact Mass400.87
IUPAC Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cs1
InChIInChI=1S/C14H6BrCl2NO2S/c15-7-3-9(21-6-7)5-12-14(19)20-13(18-12)10-2-1-8(16)4-11(10)17/h1-6H/b12-5-
InChIKeyXNDLSDDDRAZHHC-XGICHPGQSA-N
XLogP5.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.08
LogP ≤ 55.16
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-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 4593945
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670086
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832
2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4038727
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4Z)-2-(2,4-dichlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312801
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664025

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 6293358) is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cs1.
What is the InChIKey of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is XNDLSDDDRAZHHC-XGICHPGQSA-N. The full InChI is InChI=1S/C14H6BrCl2NO2S/c15-7-3-9(21-6-7)5-12-14(19)20-13(18-12)10-2-1-8(16)4-11(10)17/h1-6H/b12-5-.
What are the key properties of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 403.08 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6293358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).