(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C23H26N2O3S — CID 19545317

IUPAC(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)NC1=S
InChIInChI=1S/C23H26N2O3S/c1-5-25-22(26)20(24-23(25)29)13-16-6-11-21(27-4)18(12-16)14-28-19-9-7-17(8-10-19)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,24,29)/b20-13+
InChIKeyAPOCSGOQNLFCGO-DEDYPNTBSA-N
MW410.54 g/mol
LogP4.48
Rot. Bonds7

About (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545317) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545317
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)NC1=S
InChIInChI=1S/C23H26N2O3S/c1-5-25-22(26)20(24-23(25)29)13-16-6-11-21(27-4)18(12-16)14-28-19-9-7-17(8-10-19)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,24,29)/b20-13+
InChIKeyAPOCSGOQNLFCGO-DEDYPNTBSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546606
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545261
(5E)-5-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287930
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288322
(5E)-5-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19288301
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5E)-5-[[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547232
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91248077

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545317) is (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)NC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is APOCSGOQNLFCGO-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-5-25-22(26)20(24-23(25)29)13-16-6-11-21(27-4)18(12-16)14-28-19-9-7-17(8-10-19)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,24,29)/b20-13+.
What are the key properties of (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).