(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;ethane

C26H33F5N4OS — CID 143509058

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;ethane
SMILESC=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C.CC
InChIInChI=1S/C24H27F5N4OS.C2H6/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;1-2/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34);1-2H3/b7-5-,17-14+;
InChIKeyLZTMMZVJGLGIQH-AFAZGMSASA-N
MW544.63 g/mol
LogP6.40
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;ethane

(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;ethane (PubChem CID 143509058) has the molecular formula C26H33F5N4OS and a molecular weight of 544.63 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;ethane.

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;ethane
PubChem CID143509058
Molecular FormulaC26H33F5N4OS
Molecular Weight544.63 g/mol
Exact Mass544.23
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;ethane
SMILESC=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C.CC
InChIInChI=1S/C24H27F5N4OS.C2H6/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;1-2/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34);1-2H3/b7-5-,17-14+;
InChIKeyLZTMMZVJGLGIQH-AFAZGMSASA-N
XLogP6.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.40
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'}

Analyze (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;ethane with MolForge

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Related Compounds

ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508758
[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508759
(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
trans-2-Cyclohexylcarbamoylimino-3-cyclohexylcarbamoyl-4-methyl-5-(4-methylphenyl)thiazolidine
CID 69892548
(4R,5R)-N-cyclohexyl-2-(cyclohexylcarbamoylimino)-4-methyl-5-(4-methylphenyl)-1,3-thiazolidine-3-carboxamide
CID 69892549
N-cyclohexyl-2-(cyclohexylcarbamoylimino)-4-methyl-5-(4-methylphenyl)-1,3-thiazolidine-3-carboxamide
CID 69892550
3-[2-[(4-Benzyl-1,3-thiazolidin-2-ylidene)amino]ethyl]-1,1-dimethylurea
CID 136308870

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;ethane?
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;ethane (CID 143509058) 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;ethane.
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;ethane?
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;ethane is C=C1/C=C(C2S/C(=N\CCCc3ccc(C(F)(F)F)cc3)NC2C(C)(F)F)\C=C/CNC(=O)N1C.CC.
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;ethane?
The InChIKey is LZTMMZVJGLGIQH-AFAZGMSASA-N. The full InChI is InChI=1S/C24H27F5N4OS.C2H6/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;1-2/h5,7-11,14,19-20H,1,4,6,12-13H2,2-3H3,(H,30,32)(H,31,34);1-2H3/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;ethane?
(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;ethane has a molecular weight of 544.63 g/mol, XLogP of 6.40, 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;ethane is sourced from PubChem (CID 143509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).