(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C22H23N3O5S — CID 19547103

IUPAC(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(CC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5S/c1-14(2)12-24-21(26)18(23-22(24)31)10-16-6-9-19(20(11-16)29-3)30-13-15-4-7-17(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3,(H,23,31)/b18-10+
InChIKeyLEDJFXSUJWLISL-VCHYOVAHSA-N
MW441.51 g/mol
LogP3.90
Rot. Bonds8

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

(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547103) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19547103
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(CC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O5S/c1-14(2)12-24-21(26)18(23-22(24)31)10-16-6-9-19(20(11-16)29-3)30-13-15-4-7-17(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3,(H,23,31)/b18-10+
InChIKeyLEDJFXSUJWLISL-VCHYOVAHSA-N
XLogP3.90
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547155
(5E)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126172739
(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547022
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3930008
(5E)-5-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547010
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6510691
2-[2-methoxy-4-[(E)-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19547203
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547103) is (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(CC(C)C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LEDJFXSUJWLISL-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14(2)12-24-21(26)18(23-22(24)31)10-16-6-9-19(20(11-16)29-3)30-13-15-4-7-17(8-5-15)25(27)28/h4-11,14H,12-13H2,1-3H3,(H,23,31)/b18-10+.
What are the key properties of (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 441.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).