(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C20H19FN2O3S — CID 2180355

IUPAC(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1cccc(F)c1
InChIInChI=1S/C20H19FN2O3S/c1-22-16(19(24)23(2)20(22)27)10-13-7-8-17(18(11-13)25-3)26-12-14-5-4-6-15(21)9-14/h4-11H,12H2,1-3H3/b16-10-
InChIKeyGDIOVAQWMIWPOB-YBEGLDIGSA-N
MW386.45 g/mol
LogP3.44
Rot. Bonds5

About (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2180355) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2180355
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1cccc(F)c1
InChIInChI=1S/C20H19FN2O3S/c1-22-16(19(24)23(2)20(22)27)10-13-7-8-17(18(11-13)25-3)26-12-14-5-4-6-15(21)9-14/h4-11H,12H2,1-3H3/b16-10-
InChIKeyGDIOVAQWMIWPOB-YBEGLDIGSA-N
XLogP3.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-{4-[(3-Fluorobenzyl)oxy]benzylidene}-3-methyl-2-thioxo-4-imidazolidinone
CID 5415547
5-(4-Hydroxy-3-methoxybenzylidene)-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 822704
5-{2-[(4-Fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 2179287
5-[2-(Benzyloxy)benzylidene]-3-methyl-2-thioxo-4-imidazolidinone
CID 5415536
5-{2-[(3-Fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 5431170
(5Z)-5-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5433603
(5Z)-5-{4-[(3-fluorobenzyl)oxy]-3-methoxybenzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5851045
(5Z)-5-{4-[(4-fluorobenzyl)oxy]benzylidene}-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 2179340
1,3-Dimethyl-5-{4-[(3-methylbenzyl)oxy]benzylidene}-2-thioxo-4-imidazolidinone
CID 1290336
(5Z)-5-{4-[(4-fluorobenzyl)oxy]benzylidene}-3-methyl-2-thioxoimidazolidin-4-one
CID 5396081
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5E)-3-butyl-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxoimidazolidin-4-one
CID 1798532

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 2180355) is (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1cccc(F)c1.
What is the InChIKey of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GDIOVAQWMIWPOB-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-22-16(19(24)23(2)20(22)27)10-13-7-8-17(18(11-13)25-3)26-12-14-5-4-6-15(21)9-14/h4-11H,12H2,1-3H3/b16-10-.
What are the key properties of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 386.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2180355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).