5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C17H13BrN2O2S — CID 2880636

IUPAC5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O2S/c18-13-8-12(9-14-16(21)20-17(23)19-14)6-7-15(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21,23)
InChIKeyYXKBNVXAUMGFEZ-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.37
Rot. Bonds4

About 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2880636) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2880636
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O2S/c18-13-8-12(9-14-16(21)20-17(23)19-14)6-7-15(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21,23)
InChIKeyYXKBNVXAUMGFEZ-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1363315
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020637
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 7326384
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2891414
(5Z)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 22777923
2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5213831
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 46496581
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642512
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2880636) is 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1=Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YXKBNVXAUMGFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c18-13-8-12(9-14-16(21)20-17(23)19-14)6-7-15(13)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21,23).
What are the key properties of 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2880636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).