5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H17F2NO4S — CID 23614359

IUPAC5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(Nc2ccccc2)SCc2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H17F2NO4S/c1-20(2)26-18(24)15(19(25)27-20)17(23-13-8-4-3-5-9-13)28-11-12-7-6-10-14(21)16(12)22/h3-10,23H,11H2,1-2H3
InChIKeyXBBHKROZUIQCGN-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.36
Rot. Bonds5

About 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 23614359) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID23614359
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(Nc2ccccc2)SCc2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H17F2NO4S/c1-20(2)26-18(24)15(19(25)27-20)17(23-13-8-4-3-5-9-13)28-11-12-7-6-10-14(21)16(12)22/h3-10,23H,11H2,1-2H3
InChIKeyXBBHKROZUIQCGN-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 23614359) is 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(Nc2ccccc2)SCc2cccc(F)c2F)C(=O)O1.
What is the InChIKey of 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XBBHKROZUIQCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-20(2)26-18(24)15(19(25)27-20)17(23-13-8-4-3-5-9-13)28-11-12-7-6-10-14(21)16(12)22/h3-10,23H,11H2,1-2H3.
What are the key properties of 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 405.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23614359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).