(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one

C24H27F5N4OS — CID 143509059

IUPAC(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one
SMILESC=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C
InChIInChI=1S/C24H27F5N4OS/c1-15-14-17(7-5-13-31-22(34)33(15)3)19-20(23(2,25)26)32-21(35-19)30-12-4-6-16-8-10-18(11-9-16)24(27,28)29/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34)/b7-5-,17-14+
InChIKeyVUHJKZACXUALRC-GYFXROGASA-N
MW514.56 g/mol
LogP5.37
Rot. Bonds6

About (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one

(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one (PubChem CID 143509059) has the molecular formula C24H27F5N4OS and a molecular weight of 514.56 g/mol. Its IUPAC name is (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one.

Molecular Properties

Compound Name(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one
PubChem CID143509059
Molecular FormulaC24H27F5N4OS
Molecular Weight514.56 g/mol
Exact Mass514.18
IUPAC Name(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one
SMILESC=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C
InChIInChI=1S/C24H27F5N4OS/c1-15-14-17(7-5-13-31-22(34)33(15)3)19-20(23(2,25)26)32-21(35-19)30-12-4-6-16-8-10-18(11-9-16)24(27,28)29/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34)/b7-5-,17-14+
InChIKeyVUHJKZACXUALRC-GYFXROGASA-N
XLogP5.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one?
The IUPAC name of (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one (CID 143509059) is (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one.
What is the SMILES notation for (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one?
The canonical SMILES for (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one is C=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C.
What is the InChIKey of (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one?
The InChIKey is VUHJKZACXUALRC-GYFXROGASA-N. The full InChI is InChI=1S/C24H27F5N4OS/c1-15-14-17(7-5-13-31-22(34)33(15)3)19-20(23(2,25)26)32-21(35-19)30-12-4-6-16-8-10-18(11-9-16)24(27,28)29/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34)/b7-5-,17-14+.
What are the key properties of (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one?
(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one has a molecular weight of 514.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one is sourced from PubChem (CID 143509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).