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

C17H11Cl2NO2S — CID 4674558

IUPAC2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1C=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C17H11Cl2NO2S/c1-10-6-7-23-15(10)9-14-17(21)22-16(20-14)5-3-11-2-4-12(18)8-13(11)19/h2-9H,1H3
InChIKeyKRJWZWMOWSYFMR-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.37
Rot. Bonds3

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

2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 4674558) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID4674558
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1C=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O
InChIInChI=1S/C17H11Cl2NO2S/c1-10-6-7-23-15(10)9-14-17(21)22-16(20-14)5-3-11-2-4-12(18)8-13(11)19/h2-9H,1H3
InChIKeyKRJWZWMOWSYFMR-UHFFFAOYSA-N
XLogP5.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.37
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

(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6530991
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5195703
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
4-[(4-chlorophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216673
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6260137
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108937268

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 4674558) is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccsc1C=C1N=C(C=Cc2ccc(Cl)cc2Cl)OC1=O.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KRJWZWMOWSYFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S/c1-10-6-7-23-15(10)9-14-17(21)22-16(20-14)5-3-11-2-4-12(18)8-13(11)19/h2-9H,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 364.25 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).