5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C18H14BrFN2O2S — CID 1346393

IUPAC5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)NC1=S
InChIInChI=1S/C18H14BrFN2O2S/c1-22-17(23)15(21-18(22)25)9-12-8-13(19)5-6-16(12)24-10-11-3-2-4-14(20)7-11/h2-9H,10H2,1H3,(H,21,25)
InChIKeyCXELUGRZBVQDQA-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.85
Rot. Bonds4

About 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1346393) has the molecular formula C18H14BrFN2O2S and a molecular weight of 421.29 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1346393
Molecular FormulaC18H14BrFN2O2S
Molecular Weight421.29 g/mol
Exact Mass419.99
IUPAC Name5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)NC1=S
InChIInChI=1S/C18H14BrFN2O2S/c1-22-17(23)15(21-18(22)25)9-12-8-13(19)5-6-16(12)24-10-11-3-2-4-14(20)7-11/h2-9H,10H2,1H3,(H,21,25)
InChIKeyCXELUGRZBVQDQA-UHFFFAOYSA-N
XLogP3.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522087
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126035803
(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132135
(5E)-3-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 884356
(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126194821
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126197734
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126196840
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5051457
2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1329735
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 1346393) is 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)NC1=S.
What is the InChIKey of 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CXELUGRZBVQDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2S/c1-22-17(23)15(21-18(22)25)9-12-8-13(19)5-6-16(12)24-10-11-3-2-4-14(20)7-11/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 421.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1346393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).