dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate

C18H20N2O6S — CID 46242611

IUPACdimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)/C(=C/c2ccc(OC)cc2)N=C1SC
InChIInChI=1S/C18H20N2O6S/c1-24-12-7-5-11(6-8-12)9-13-16(22)20(18(19-13)27-4)14(17(23)26-3)10-15(21)25-2/h5-9,14H,10H2,1-4H3/b13-9-/t14-/m0/s1
InChIKeyKQGXSDOYAWPVTQ-XXYUJHKVSA-N
MW392.43 g/mol
LogP1.70
Rot. Bonds6

About dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate

dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate (PubChem CID 46242611) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate
PubChem CID46242611
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namedimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)/C(=C/c2ccc(OC)cc2)N=C1SC
InChIInChI=1S/C18H20N2O6S/c1-24-12-7-5-11(6-8-12)9-13-16(22)20(18(19-13)27-4)14(17(23)26-3)10-15(21)25-2/h5-9,14H,10H2,1-4H3/b13-9-/t14-/m0/s1
InChIKeyKQGXSDOYAWPVTQ-XXYUJHKVSA-N
XLogP1.70
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 16533222
N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16533228
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393439
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one
CID 146019838

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate (CID 46242611) is dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate is COC(=O)C[C@@H](C(=O)OC)N1C(=O)/C(=C/c2ccc(OC)cc2)N=C1SC.
What is the InChIKey of dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate?
The InChIKey is KQGXSDOYAWPVTQ-XXYUJHKVSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-24-12-7-5-11(6-8-12)9-13-16(22)20(18(19-13)27-4)14(17(23)26-3)10-15(21)25-2/h5-9,14H,10H2,1-4H3/b13-9-/t14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate?
dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate has a molecular weight of 392.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate is sourced from PubChem (CID 46242611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).