(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one

C26H19ClN2O2S — CID 126001299

IUPAC(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C26H19ClN2O2S/c1-2-31-19-14-12-18(13-15-19)29-25(24-23(27)20-10-6-7-11-22(20)32-24)28-21(26(29)30)16-17-8-4-3-5-9-17/h3-16H,2H2,1H3/b21-16+
InChIKeyHBNLKSRFMQPWLS-LTGZKZEYSA-N
MW458.97 g/mol
LogP6.79
Rot. Bonds5

About (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one

(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one (PubChem CID 126001299) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
PubChem CID126001299
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC Name(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C26H19ClN2O2S/c1-2-31-19-14-12-18(13-15-19)29-25(24-23(27)20-10-6-7-11-22(20)32-24)28-21(26(29)30)16-17-8-4-3-5-9-17/h3-16H,2H2,1H3/b21-16+
InChIKeyHBNLKSRFMQPWLS-LTGZKZEYSA-N
XLogP6.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
CID 126003395
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(4E)-2-(3-chloro-1-benzothiophen-2-yl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1351827
CID 155758715
CID 155758715
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 126002853
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one (CID 126001299) is (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?
The InChIKey is HBNLKSRFMQPWLS-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c1-2-31-19-14-12-18(13-15-19)29-25(24-23(27)20-10-6-7-11-22(20)32-24)28-21(26(29)30)16-17-8-4-3-5-9-17/h3-16H,2H2,1H3/b21-16+.
What are the key properties of (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?
(5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one has a molecular weight of 458.97 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one is sourced from PubChem (CID 126001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).