ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

C20H24N2O4S — CID 1283326

IUPACethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H24N2O4S/c1-2-25-18(23)13-26-16-10-8-14(9-11-16)12-17-19(24)22(20(27)21-17)15-6-4-3-5-7-15/h8-12,15H,2-7,13H2,1H3,(H,21,27)/b17-12+
InChIKeyLUEARWPWUALGGI-SFQUDFHCSA-N
MW388.49 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 1283326) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID1283326
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H24N2O4S/c1-2-25-18(23)13-26-16-10-8-14(9-11-16)12-17-19(24)22(20(27)21-17)15-6-4-3-5-7-15/h8-12,15H,2-7,13H2,1H3,(H,21,27)/b17-12+
InChIKeyLUEARWPWUALGGI-SFQUDFHCSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 124540993
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19547871
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 1283326) is ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is LUEARWPWUALGGI-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-25-18(23)13-26-16-10-8-14(9-11-16)12-17-19(24)22(20(27)21-17)15-6-4-3-5-7-15/h8-12,15H,2-7,13H2,1H3,(H,21,27)/b17-12+.
What are the key properties of ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 388.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 1283326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).