ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

C16H20N2O3S2 — CID 19576008

IUPACethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1CC(C)C
InChIInChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3/b13-8+
InChIKeyFJLVBIIMCKCLBY-MDWZMJQESA-N
MW352.48 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 19576008) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID19576008
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1CC(C)C
InChIInChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3/b13-8+
InChIKeyFJLVBIIMCKCLBY-MDWZMJQESA-N
XLogP3.24
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.24
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)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-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-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetamide
CID 6210963
ethyl ({(4E)-1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}sulfanyl)acetate
CID 17021069
2-{[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetamide
CID 19576003
(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 71244099
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)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 19576008) is ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1CC(C)C.
What is the InChIKey of ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is FJLVBIIMCKCLBY-MDWZMJQESA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3/b13-8+.
What are the key properties of ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 352.48 g/mol, XLogP of 3.24, 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)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 19576008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).