5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C24H24F3N5O2S — CID 131981936

IUPAC5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESC=N/C(=C\C(=C/C)CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C)Nc1ccccn1
InChIInChI=1S/C24H24F3N5O2S/c1-5-16(14-20(28-4)30-19-8-6-7-13-29-19)15-31-22(34)32(21(33)23(31,2)3)17-9-11-18(12-10-17)35-24(25,26)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b16-5+,20-14+
InChIKeyHUFCLBKYSGUYBS-AHPOASFGSA-N
MW503.55 g/mol
LogP5.84
Rot. Bonds8

About 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 131981936) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID131981936
Molecular FormulaC24H24F3N5O2S
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Name5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESC=N/C(=C\C(=C/C)CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C)Nc1ccccn1
InChIInChI=1S/C24H24F3N5O2S/c1-5-16(14-20(28-4)30-19-8-6-7-13-29-19)15-31-22(34)32(21(33)23(31,2)3)17-9-11-18(12-10-17)35-24(25,26)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b16-5+,20-14+
InChIKeyHUFCLBKYSGUYBS-AHPOASFGSA-N
XLogP5.84
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 131981936) is 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is C=N/C(=C\C(=C/C)CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C)Nc1ccccn1.
What is the InChIKey of 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is HUFCLBKYSGUYBS-AHPOASFGSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-5-16(14-20(28-4)30-19-8-6-7-13-29-19)15-31-22(34)32(21(33)23(31,2)3)17-9-11-18(12-10-17)35-24(25,26)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b16-5+,20-14+.
What are the key properties of 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 503.55 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[(E)-2-[(Z)-2-(methylideneamino)-2-(pyridin-2-ylamino)ethenyl]but-2-enyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 131981936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).