(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C22H22N2O4S — CID 126012066

IUPAC(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(OC)c(/C=C2\NC(=S)N(CC)C2=O)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-4-24-21(26)17(23-22(24)29)12-15-11-16(19(28-5-2)13-18(15)27-3)20(25)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3,(H,23,29)/b17-12-
InChIKeyDOHOPXVAYVSHRS-ATVHPVEESA-N
MW410.50 g/mol
LogP3.40
Rot. Bonds7

About (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126012066) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126012066
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(OC)c(/C=C2\NC(=S)N(CC)C2=O)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-4-24-21(26)17(23-22(24)29)12-15-11-16(19(28-5-2)13-18(15)27-3)20(25)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3,(H,23,29)/b17-12-
InChIKeyDOHOPXVAYVSHRS-ATVHPVEESA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.40
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'}

Analyze (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
(5E)-3-ethyl-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19545288
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 804135
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126012066) is (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(OC)c(/C=C2\NC(=S)N(CC)C2=O)cc1C(=O)c1ccccc1.
What is the InChIKey of (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DOHOPXVAYVSHRS-ATVHPVEESA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-24-21(26)17(23-22(24)29)12-15-11-16(19(28-5-2)13-18(15)27-3)20(25)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3,(H,23,29)/b17-12-.
What are the key properties of (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 410.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126012066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).