5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C29H24F3N3O5S — CID 22148918

IUPAC5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(CSc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N3O3S.C2HF3O2/c1-17-14-19(21-6-2-4-8-23(21)28-17)15-33-20-12-10-18(11-13-20)16-34-24-9-5-3-7-22(24)25-26(31)30-27(32)29-25;3-2(4,5)1(6)7/h2-14,25H,15-16H2,1H3,(H2,29,30,31,32);(H,6,7)
InChIKeyDANYBUIWPHJHRK-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.93
Rot. Bonds7

About 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 22148918) has the molecular formula C29H24F3N3O5S and a molecular weight of 583.59 g/mol. Its IUPAC name is 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID22148918
Molecular FormulaC29H24F3N3O5S
Molecular Weight583.59 g/mol
Exact Mass583.14
IUPAC Name5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(CSc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N3O3S.C2HF3O2/c1-17-14-19(21-6-2-4-8-23(21)28-17)15-33-20-12-10-18(11-13-20)16-34-24-9-5-3-7-22(24)25-26(31)30-27(32)29-25;3-2(4,5)1(6)7/h2-14,25H,15-16H2,1H3,(H2,29,30,31,32);(H,6,7)
InChIKeyDANYBUIWPHJHRK-UHFFFAOYSA-N
XLogP5.93
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 22148918) is 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(CSc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DANYBUIWPHJHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S.C2HF3O2/c1-17-14-19(21-6-2-4-8-23(21)28-17)15-33-20-12-10-18(11-13-20)16-34-24-9-5-3-7-22(24)25-26(31)30-27(32)29-25;3-2(4,5)1(6)7/h2-14,25H,15-16H2,1H3,(H2,29,30,31,32);(H,6,7).
What are the key properties of 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 583.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22148918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).