5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione

C22H19N3O4S — CID 176509444

IUPAC5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione
SMILESCc1cccc(COc2ccc(Sc3cc[n+]([O-])cc3C3NC(=O)NC3=O)cc2)c1
InChIInChI=1S/C22H19N3O4S/c1-14-3-2-4-15(11-14)13-29-16-5-7-17(8-6-16)30-19-9-10-25(28)12-18(19)20-21(26)24-22(27)23-20/h2-12,20H,13H2,1H3,(H2,23,24,26,27)
InChIKeyBZRCDNXMNIVARE-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.24
Rot. Bonds6

About 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione

5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione (PubChem CID 176509444) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione
PubChem CID176509444
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione
SMILESCc1cccc(COc2ccc(Sc3cc[n+]([O-])cc3C3NC(=O)NC3=O)cc2)c1
InChIInChI=1S/C22H19N3O4S/c1-14-3-2-4-15(11-14)13-29-16-5-7-17(8-6-16)30-19-9-10-25(28)12-18(19)20-21(26)24-22(27)23-20/h2-12,20H,13H2,1H3,(H2,23,24,26,27)
InChIKeyBZRCDNXMNIVARE-UHFFFAOYSA-N
XLogP3.24
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146263059
5-[4-[4-[(3-methylphenoxy)methyl]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146263009
5-[3-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-4-pyridinyl]imidazolidine-2,4-dione
CID 146263079
5-methylidene-3-[3-[4-[(3-methylphenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidin-2-one
CID 160828564
5-[3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylfuran-2-yl]imidazolidine-2,4-dione
CID 67176968
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
CID 146262404
3-[3-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione;3-[3-[4-[(2-methylphenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione;3-[3-[4-[(3-methylphenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione
CID 157087177
5-[1-methyl-5-[4-[(2-methyl-4-pyridinyl)methoxy]phenyl]sulfanylimidazol-4-yl]imidazolidine-2,4-dione
CID 146263030
5-[4-[2-fluoro-4-[(2-methyl-4-pyridinyl)methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione
CID 146262966
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
CID 974554
3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione
CID 160512892
4-[4-[(3-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9332672

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione (CID 176509444) is 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione is Cc1cccc(COc2ccc(Sc3cc[n+]([O-])cc3C3NC(=O)NC3=O)cc2)c1.
What is the InChIKey of 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione?
The InChIKey is BZRCDNXMNIVARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-3-2-4-15(11-14)13-29-16-5-7-17(8-6-16)30-19-9-10-25(28)12-18(19)20-21(26)24-22(27)23-20/h2-12,20H,13H2,1H3,(H2,23,24,26,27).
What are the key properties of 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione?
5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(3-methylphenyl)methoxy]phenyl]sulfanyl-1-oxidopyridin-1-ium-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 176509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).