(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C25H21N3O6S — CID 19546923

IUPAC(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3OC)C2=O)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O6S/c1-32-22-11-10-16(12-17(22)15-34-19-7-5-6-18(14-19)28(30)31)13-20-24(29)27(25(35)26-20)21-8-3-4-9-23(21)33-2/h3-14H,15H2,1-2H3,(H,26,35)/b20-13+
InChIKeyZNWUNUFIHZBLGO-DEDYPNTBSA-N
MW491.53 g/mol
LogP4.45
Rot. Bonds8

About (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546923) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546923
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3OC)C2=O)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O6S/c1-32-22-11-10-16(12-17(22)15-34-19-7-5-6-18(14-19)28(30)31)13-20-24(29)27(25(35)26-20)21-8-3-4-9-23(21)33-2/h3-14H,15H2,1-2H3,(H,26,35)/b20-13+
InChIKeyZNWUNUFIHZBLGO-DEDYPNTBSA-N
XLogP4.45
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546460
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546846
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546806
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546606
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19289846
(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546683
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546923) is (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3OC)C2=O)cc1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZNWUNUFIHZBLGO-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-32-22-11-10-16(12-17(22)15-34-19-7-5-6-18(14-19)28(30)31)13-20-24(29)27(25(35)26-20)21-8-3-4-9-23(21)33-2/h3-14H,15H2,1-2H3,(H,26,35)/b20-13+.
What are the key properties of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 491.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).