2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide

C20H18BrN3O4S — CID 3562581

IUPAC2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C20H18BrN3O4S/c1-27-16-9-13(7-14(21)18(16)28-11-17(22)25)8-15-19(26)24(20(29)23-15)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,29)
InChIKeyOYZYMILYNAIHEE-UHFFFAOYSA-N
MW476.35 g/mol
LogP2.58
Rot. Bonds7

About 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide

2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide (PubChem CID 3562581) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
PubChem CID3562581
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C20H18BrN3O4S/c1-27-16-9-13(7-14(21)18(16)28-11-17(22)25)8-15-19(26)24(20(29)23-15)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,29)
InChIKeyOYZYMILYNAIHEE-UHFFFAOYSA-N
XLogP2.58
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 91659291
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
CID 5453170
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
CID 126233017
methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 126238997
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510409
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014838
2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 19549006
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126105121
(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126204955
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide (CID 3562581) is 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide is COc1cc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide?
The InChIKey is OYZYMILYNAIHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-27-16-9-13(7-14(21)18(16)28-11-17(22)25)8-15-19(26)24(20(29)23-15)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,29).
What are the key properties of 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide?
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide has a molecular weight of 476.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 3562581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).