(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H22N2O2S — CID 126040644

IUPAC(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)N(C)C1=S
InChIInChI=1S/C21H22N2O2S/c1-4-23-20(24)18(22(3)21(23)26)13-17-10-5-6-11-19(17)25-14-16-9-7-8-15(2)12-16/h5-13H,4,14H2,1-3H3/b18-13-
InChIKeyMTRPDQPEZWBUGA-AQTBWJFISA-N
MW366.49 g/mol
LogP3.99
Rot. Bonds5

About (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126040644) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126040644
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)N(C)C1=S
InChIInChI=1S/C21H22N2O2S/c1-4-23-20(24)18(22(3)21(23)26)13-17-10-5-6-11-19(17)25-14-16-9-7-8-15(2)12-16/h5-13H,4,14H2,1-3H3/b18-13-
InChIKeyMTRPDQPEZWBUGA-AQTBWJFISA-N
XLogP3.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1291741
(5E)-3-ethyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202053
(5E)-3-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 884356
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060806
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064826
methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126216302
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
(5Z)-3-(2-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126063219
(5Z)-3-ethyl-5-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17374934

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126040644) is (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)N(C)C1=S.
What is the InChIKey of (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MTRPDQPEZWBUGA-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-23-20(24)18(22(3)21(23)26)13-17-10-5-6-11-19(17)25-14-16-9-7-8-15(2)12-16/h5-13H,4,14H2,1-3H3/b18-13-.
What are the key properties of (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126040644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).