2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione

C18H18F3N3O4S — CID 145074126

IUPAC2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESC=NN/C(=C\Cc1cccc(SC(F)(F)F)c1)NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H18F3N3O4S/c1-17(2)27-15(25)13(16(26)28-17)10-23-14(24-22-3)8-7-11-5-4-6-12(9-11)29-18(19,20)21/h4-6,8-10,23-24H,3,7H2,1-2H3/b14-8-
InChIKeyKODPNZCULINOES-ZSOIEALJSA-N
MW429.42 g/mol
LogP3.20
Rot. Bonds7

About 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 145074126) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID145074126
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESC=NN/C(=C\Cc1cccc(SC(F)(F)F)c1)NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H18F3N3O4S/c1-17(2)27-15(25)13(16(26)28-17)10-23-14(24-22-3)8-7-11-5-4-6-12(9-11)29-18(19,20)21/h4-6,8-10,23-24H,3,7H2,1-2H3/b14-8-
InChIKeyKODPNZCULINOES-ZSOIEALJSA-N
XLogP3.20
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione (CID 145074126) is 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione is C=NN/C(=C\Cc1cccc(SC(F)(F)F)c1)NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is KODPNZCULINOES-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-17(2)27-15(25)13(16(26)28-17)10-23-14(24-22-3)8-7-11-5-4-6-12(9-11)29-18(19,20)21/h4-6,8-10,23-24H,3,7H2,1-2H3/b14-8-.
What are the key properties of 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 429.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 145074126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).