(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C22H15ClN2O2S2 — CID 125117914

IUPAC(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESO=C(CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S2/c23-16-10-8-15(9-11-16)20(26)14-29-22-24-19(13-18-7-4-12-28-18)21(27)25(22)17-5-2-1-3-6-17/h1-13H,14H2/b19-13-
InChIKeyXTXFDDRRBQQZPZ-UYRXBGFRSA-N
MW438.96 g/mol
LogP5.76
Rot. Bonds5

About (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 125117914) has the molecular formula C22H15ClN2O2S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID125117914
Molecular FormulaC22H15ClN2O2S2
Molecular Weight438.96 g/mol
Exact Mass438.03
IUPAC Name(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESO=C(CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S2/c23-16-10-8-15(9-11-16)20(26)14-29-22-24-19(13-18-7-4-12-28-18)21(27)25(22)17-5-2-1-3-6-17/h1-13H,14H2/b19-13-
InChIKeyXTXFDDRRBQQZPZ-UYRXBGFRSA-N
XLogP5.76
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one with MolForge

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Related Compounds

5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969796
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
CID 46246760
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294678
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294464
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 24621852
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 16560354
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 3346801
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290755

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 125117914) is (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is O=C(CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is XTXFDDRRBQQZPZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15ClN2O2S2/c23-16-10-8-15(9-11-16)20(26)14-29-22-24-19(13-18-7-4-12-28-18)21(27)25(22)17-5-2-1-3-6-17/h1-13H,14H2/b19-13-.
What are the key properties of (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 438.96 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 125117914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).