(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

C22H24N2O3S2 — CID 19547236

IUPAC(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(CSc3ccccc3)c(OC)c2)NC1=S
InChIInChI=1S/C22H24N2O3S2/c1-26-12-6-11-24-21(25)19(23-22(24)28)13-16-9-10-17(20(14-16)27-2)15-29-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,28)/b19-13+
InChIKeyJCSBREWRYOSYTR-CPNJWEJPSA-N
MW428.58 g/mol
LogP4.08
Rot. Bonds9

About (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547236) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547236
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(CSc3ccccc3)c(OC)c2)NC1=S
InChIInChI=1S/C22H24N2O3S2/c1-26-12-6-11-24-21(25)19(23-22(24)28)13-16-9-10-17(20(14-16)27-2)15-29-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,28)/b19-13+
InChIKeyJCSBREWRYOSYTR-CPNJWEJPSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545691
(5E)-5-[[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547232
(5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547428
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
(5E)-5-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6210377
2-[[2-methoxy-5-[(E)-[1-(3-methoxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19547297
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547212
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 91659291

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547236) is (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(CSc3ccccc3)c(OC)c2)NC1=S.
What is the InChIKey of (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JCSBREWRYOSYTR-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-26-12-6-11-24-21(25)19(23-22(24)28)13-16-9-10-17(20(14-16)27-2)15-29-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H,23,28)/b19-13+.
What are the key properties of (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 428.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).