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

C17H11Cl2NO2S — CID 6530991

IUPAC(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1/C=C1\N=C(/C=C/c2ccc(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/b5-3+,14-9-
InChIKeyKRJWZWMOWSYFMR-OXTPFRESSA-N
MW364.25 g/mol
LogP5.37
Rot. Bonds3

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

(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6530991) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6530991
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Name(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccsc1/C=C1\N=C(/C=C/c2ccc(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/b5-3+,14-9-
InChIKeyKRJWZWMOWSYFMR-OXTPFRESSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 6530991) is (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccsc1/C=C1\N=C(/C=C/c2ccc(Cl)cc2Cl)OC1=O.
What is the InChIKey of (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KRJWZWMOWSYFMR-OXTPFRESSA-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/b5-3+,14-9-.
What are the key properties of (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[(E)-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 (4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6530991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).