ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

C17H22N2O3S2 — CID 17021069

IUPACethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccc(C)s2)C(=O)N1CC(C)C
InChIInChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3/b14-8+
InChIKeyWRYMYCJDWLROCC-RIYZIHGNSA-N
MW366.51 g/mol
LogP3.55
Rot. Bonds6

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

ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (PubChem CID 17021069) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
PubChem CID17021069
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Nameethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccc(C)s2)C(=O)N1CC(C)C
InChIInChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3/b14-8+
InChIKeyWRYMYCJDWLROCC-RIYZIHGNSA-N
XLogP3.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate with MolForge

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Related Compounds

(Z)-ethyl 3,4-dimethyl-2-(((E)-3-(thiophen-2-yl)acryloyl)imino)-2,3-dihydrothiazole-5-carboxylate
CID 7120762
(5Z)-2-methylsulfanyl-3-(morpholinomethyl)-5-(2-thienylmethylene)imidazol-4-one
CID 5469483
(5Z)-3-prop-2-enyl-2-prop-2-enylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470559
(5Z)-2-[(E)-but-2-enyl]sulfanyl-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470565
2-{[(4E)-1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetamide
CID 6210922
2-({(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamide
CID 6210963
2-{[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetamide
CID 19576003
ethyl {[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetate
CID 19576008
ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate
CID 71244100
2-Methylsulfanyl-3-(morpholin-4-ylmethyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 390857
3-Prop-2-enyl-2-prop-2-enylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 396554
2-But-2-enylsulfanyl-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 396560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (CID 17021069) is ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2ccc(C)s2)C(=O)N1CC(C)C.
What is the InChIKey of ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The InChIKey is WRYMYCJDWLROCC-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3/b14-8+.
What are the key properties of ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate has a molecular weight of 366.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 17021069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).