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

C20H14ClNO3S — CID 1351827

IUPAC(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1
InChIInChI=1S/C20H14ClNO3S/c1-2-24-13-9-7-12(8-10-13)11-15-20(23)25-19(22-15)18-17(21)14-5-3-4-6-16(14)26-18/h3-11H,2H2,1H3/b15-11+
InChIKeyYBBBAEMQNFGMMH-RVDMUPIBSA-N
MW383.86 g/mol
LogP5.30
Rot. Bonds4

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

(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1351827) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1351827
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1
InChIInChI=1S/C20H14ClNO3S/c1-2-24-13-9-7-12(8-10-13)11-15-20(23)25-19(22-15)18-17(21)14-5-3-4-6-16(14)26-18/h3-11H,2H2,1H3/b15-11+
InChIKeyYBBBAEMQNFGMMH-RVDMUPIBSA-N
XLogP5.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 26747298
(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-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180048
(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
CID 126001299
(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
CID 126003395
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6148042
(4Z)-2-tert-butyl-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 17466219
2-naphthalen-1-yl-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3964157

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1351827) is (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1.
What is the InChIKey of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YBBBAEMQNFGMMH-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c1-2-24-13-9-7-12(8-10-13)11-15-20(23)25-19(22-15)18-17(21)14-5-3-4-6-16(14)26-18/h3-11H,2H2,1H3/b15-11+.
What are the key properties of (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 383.86 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1351827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).