ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

C16H18N2O3S — CID 56697266

IUPACethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccc(C)cc2)C(=O)N1C
InChIInChI=1S/C16H18N2O3S/c1-4-21-14(19)10-22-16-17-13(15(20)18(16)3)9-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3/b13-9+
InChIKeyFWCGMUJGROCLRB-UKTHLTGXSA-N
MW318.40 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (PubChem CID 56697266) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
PubChem CID56697266
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccc(C)cc2)C(=O)N1C
InChIInChI=1S/C16H18N2O3S/c1-4-21-14(19)10-22-16-17-13(15(20)18(16)3)9-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3/b13-9+
InChIKeyFWCGMUJGROCLRB-UKTHLTGXSA-N
XLogP2.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (CID 56697266) is ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2ccc(C)cc2)C(=O)N1C.
What is the InChIKey of ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The InChIKey is FWCGMUJGROCLRB-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-14(19)10-22-16-17-13(15(20)18(16)3)9-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3/b13-9+.
What are the key properties of ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate has a molecular weight of 318.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 56697266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).