(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C20H18N2O5S — CID 19288047

IUPAC(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C)C2=O)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O5S/c1-22-19(23)15(21-20(22)28)8-12-3-5-16(24-2)13(7-12)10-25-14-4-6-17-18(9-14)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,21,28)/b15-8+
InChIKeyIOCMFWCDKLDUDR-OVCLIPMQSA-N
MW398.44 g/mol
LogP2.69
Rot. Bonds5

About (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288047) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19288047
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C)C2=O)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O5S/c1-22-19(23)15(21-20(22)28)8-12-3-5-16(24-2)13(7-12)10-25-14-4-6-17-18(9-14)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,21,28)/b15-8+
InChIKeyIOCMFWCDKLDUDR-OVCLIPMQSA-N
XLogP2.69
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287930
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287969
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19549238
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazine
CID 168529757
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020230
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546806
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 19288047) is (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C)C2=O)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IOCMFWCDKLDUDR-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-22-19(23)15(21-20(22)28)8-12-3-5-16(24-2)13(7-12)10-25-14-4-6-17-18(9-14)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,21,28)/b15-8+.
What are the key properties of (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 398.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).