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

C21H21FN2O3S — CID 6295524

IUPAC(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)NC1=S
InChIInChI=1S/C21H21FN2O3S/c1-3-9-24-20(25)17(23-21(24)28)11-14-7-8-18(19(12-14)26-2)27-13-15-5-4-6-16(22)10-15/h4-8,10-12H,3,9,13H2,1-2H3,(H,23,28)/b17-11-
InChIKeyKVBUNWREZGEZBN-BOPFTXTBSA-N
MW400.48 g/mol
LogP3.88
Rot. Bonds7

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

(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6295524) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6295524
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)NC1=S
InChIInChI=1S/C21H21FN2O3S/c1-3-9-24-20(25)17(23-21(24)28)11-14-7-8-18(19(12-14)26-2)27-13-15-5-4-6-16(22)10-15/h4-8,10-12H,3,9,13H2,1-2H3,(H,23,28)/b17-11-
InChIKeyKVBUNWREZGEZBN-BOPFTXTBSA-N
XLogP3.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237276
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
(5E)-3-(4-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126175010
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126241559
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545261
(5E)-3-ethyl-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126256171
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020230
5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1343785
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 6295524) is (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)NC1=S.
What is the InChIKey of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KVBUNWREZGEZBN-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-3-9-24-20(25)17(23-21(24)28)11-14-7-8-18(19(12-14)26-2)27-13-15-5-4-6-16(22)10-15/h4-8,10-12H,3,9,13H2,1-2H3,(H,23,28)/b17-11-.
What are the key properties of (5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 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]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6295524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).