ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate

C22H23N3O3S — CID 21230692

IUPACethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-20(26)15-29-22-23-19(14-16-10-12-17(13-11-16)24(2)3)21(27)25(22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b19-14-
InChIKeyOMWUVPJQJZXPNJ-RGEXLXHISA-N
MW409.51 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate

ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate (PubChem CID 21230692) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
PubChem CID21230692
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-4-28-20(26)15-29-22-23-19(14-16-10-12-17(13-11-16)24(2)3)21(27)25(22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b19-14-
InChIKeyOMWUVPJQJZXPNJ-RGEXLXHISA-N
XLogP3.79
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 56697266
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 4812032
(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 39522930
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
CID 3592670
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290771
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
CID 21232623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate (CID 21230692) is ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The InChIKey is OMWUVPJQJZXPNJ-RGEXLXHISA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-20(26)15-29-22-23-19(14-16-10-12-17(13-11-16)24(2)3)21(27)25(22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b19-14-.
What are the key properties of ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate has a molecular weight of 409.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 21230692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).