dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C25H23FN2O4S2 — CID 3096535

IUPACdimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/Cc3ccc(F)cc3)C(C)(C)Nc3ccccc32)S1
InChIInChI=1S/C25H23FN2O4S2/c1-25(2)21(27-13-14-9-11-15(26)12-10-14)18(16-7-5-6-8-17(16)28-25)24-33-19(22(29)31-3)20(34-24)23(30)32-4/h5-12,28H,13H2,1-4H3/b27-21-
InChIKeyPFPMUZBSYYSBKG-MEFGMAGPSA-N
MW498.60 g/mol
LogP5.38
Rot. Bonds4

About dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3096535) has the molecular formula C25H23FN2O4S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3096535
Molecular FormulaC25H23FN2O4S2
Molecular Weight498.60 g/mol
Exact Mass498.11
IUPAC Namedimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/Cc3ccc(F)cc3)C(C)(C)Nc3ccccc32)S1
InChIInChI=1S/C25H23FN2O4S2/c1-25(2)21(27-13-14-9-11-15(26)12-10-14)18(16-7-5-6-8-17(16)28-25)24-33-19(22(29)31-3)20(34-24)23(30)32-4/h5-12,28H,13H2,1-4H3/b27-21-
InChIKeyPFPMUZBSYYSBKG-MEFGMAGPSA-N
XLogP5.38
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 2839880
CID 2839880
CID 2840540
CID 2840540
CID 2840725
CID 2840725
CID 1557778
CID 1557778
CID 2905081
CID 2905081
CID 3535080
CID 3535080
CID 2871238
CID 2871238
CID 3599849
CID 3599849
CID 2840090
CID 2840090
CID 1720797
CID 1720797
CID 1732472
CID 1732472
CID 1870741
CID 1870741

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3096535) is dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2/C(=N/Cc3ccc(F)cc3)C(C)(C)Nc3ccccc32)S1.
What is the InChIKey of dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is PFPMUZBSYYSBKG-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H23FN2O4S2/c1-25(2)21(27-13-14-9-11-15(26)12-10-14)18(16-7-5-6-8-17(16)28-25)24-33-19(22(29)31-3)20(34-24)23(30)32-4/h5-12,28H,13H2,1-4H3/b27-21-.
What are the key properties of dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(4-fluorophenyl)methylimino]-2,2-dimethyl-1H-quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3096535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).