(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C21H22N2O4S — CID 10157711

IUPAC(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOCCN1C(=S)NC(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H22N2O4S/c1-25-11-10-23-17(20(24)22-21(23)28)12-16-8-9-18(19(13-16)26-2)27-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24,28)/b17-12+
InChIKeyXVJVXSVQIMEFGP-SFQUDFHCSA-N
MW398.48 g/mol
LogP2.98
Rot. Bonds8

About (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 10157711) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID10157711
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOCCN1C(=S)NC(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H22N2O4S/c1-25-11-10-23-17(20(24)22-21(23)28)12-16-8-9-18(19(13-16)26-2)27-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24,28)/b17-12+
InChIKeyXVJVXSVQIMEFGP-SFQUDFHCSA-N
XLogP2.98
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 10157711) is (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COCCN1C(=S)NC(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XVJVXSVQIMEFGP-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-25-11-10-23-17(20(24)22-21(23)28)12-16-8-9-18(19(13-16)26-2)27-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24,28)/b17-12+.
What are the key properties of (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 10157711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).