2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione

C19H13F3N2O6S — CID 168598561

IUPAC2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)C(=O)O1
InChIInChI=1S/C19H13F3N2O6S/c1-18(2)29-16(25)13(17(26)30-18)8-10-7-12(24(27)28)4-5-14(10)31-15-6-3-11(9-23-15)19(20,21)22/h3-9H,1-2H3
InChIKeyFDIMXFSZCIIGHK-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.38
Rot. Bonds4

About 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598561) has the molecular formula C19H13F3N2O6S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598561
Molecular FormulaC19H13F3N2O6S
Molecular Weight454.38 g/mol
Exact Mass454.04
IUPAC Name2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)C(=O)O1
InChIInChI=1S/C19H13F3N2O6S/c1-18(2)29-16(25)13(17(26)30-18)8-10-7-12(24(27)28)4-5-14(10)31-15-6-3-11(9-23-15)19(20,21)22/h3-9H,1-2H3
InChIKeyFDIMXFSZCIIGHK-UHFFFAOYSA-N
XLogP4.38
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619578
(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate
CID 2801323
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
(4E)-5-tert-butyl-4-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-2-phenylpyrazol-3-one
CID 76844642
N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline
CID 169384226
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
2-chloro-5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine
CID 83268833
4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
CID 63803366
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598561) is 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C(F)(F)F)cn2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FDIMXFSZCIIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6S/c1-18(2)29-16(25)13(17(26)30-18)8-10-7-12(24(27)28)4-5-14(10)31-15-6-3-11(9-23-15)19(20,21)22/h3-9H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 454.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).