(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one

C18H9Cl2NO2S — CID 2180048

IUPAC(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccccc1Cl
InChIInChI=1S/C18H9Cl2NO2S/c19-12-7-3-1-5-10(12)9-13-18(22)23-17(21-13)16-15(20)11-6-2-4-8-14(11)24-16/h1-9H/b13-9+
InChIKeyVJECJMNZPWNRTF-UKTHLTGXSA-N
MW374.25 g/mol
LogP5.55
Rot. Bonds2

About (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2180048) has the molecular formula C18H9Cl2NO2S and a molecular weight of 374.25 g/mol. Its IUPAC name is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2180048
Molecular FormulaC18H9Cl2NO2S
Molecular Weight374.25 g/mol
Exact Mass372.97
IUPAC Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccccc1Cl
InChIInChI=1S/C18H9Cl2NO2S/c19-12-7-3-1-5-10(12)9-13-18(22)23-17(21-13)16-15(20)11-6-2-4-8-14(11)24-16/h1-9H/b13-9+
InChIKeyVJECJMNZPWNRTF-UKTHLTGXSA-N
XLogP5.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.25
LogP ≤ 55.55
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-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180049
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1351827
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 26747298
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
N-[4-[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666167
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 4536887
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (CID 2180048) is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1ccccc1Cl.
What is the InChIKey of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VJECJMNZPWNRTF-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H9Cl2NO2S/c19-12-7-3-1-5-10(12)9-13-18(22)23-17(21-13)16-15(20)11-6-2-4-8-14(11)24-16/h1-9H/b13-9+.
What are the key properties of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 374.25 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2180048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).