(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide

C25H21BrN2O3S — CID 22693836

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
SMILESBr.COc1ccc(/C=C2/N=C(SCC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H20N2O3S.BrH/c1-30-21-14-12-18(13-15-21)16-22-24(29)27(20-10-6-3-7-11-20)25(26-22)31-17-23(28)19-8-4-2-5-9-19;/h2-16H,17H2,1H3;1H/b22-16+;
InChIKeyQUVNNBWXHAJEDS-YHLMHSEJSA-N
MW509.43 g/mol
LogP5.63
Rot. Bonds6

About (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide

(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide (PubChem CID 22693836) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
PubChem CID22693836
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
SMILESBr.COc1ccc(/C=C2/N=C(SCC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H20N2O3S.BrH/c1-30-21-14-12-18(13-15-21)16-22-24(29)27(20-10-6-3-7-11-20)25(26-22)31-17-23(28)19-8-4-2-5-9-19;/h2-16H,17H2,1H3;1H/b22-16+;
InChIKeyQUVNNBWXHAJEDS-YHLMHSEJSA-N
XLogP5.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290727
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53291027
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
CID 6082806
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53291024

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide (CID 22693836) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide is Br.COc1ccc(/C=C2/N=C(SCC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide?
The InChIKey is QUVNNBWXHAJEDS-YHLMHSEJSA-N. The full InChI is InChI=1S/C25H20N2O3S.BrH/c1-30-21-14-12-18(13-15-21)16-22-24(29)27(20-10-6-3-7-11-20)25(26-22)31-17-23(28)19-8-4-2-5-9-19;/h2-16H,17H2,1H3;1H/b22-16+;.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide has a molecular weight of 509.43 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide is sourced from PubChem (CID 22693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).