1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione

C21H23F3N2O3S — CID 54265868

About 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione (PubChem CID 54265868) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione
• PubChem CID: 54265868
• Molecular Formula: C21H23F3N2O3S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.14
• IUPAC Name: 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione
• SMILES: CON=C1CCSc2c(C)cc(C(=O)C(=CN(C)C)C(=O)C3CC3)c(C(F)(F)F)c21
• InChI: InChI=1S/C21H23F3N2O3S/c1-11-9-13(19(28)14(10-26(2)3)18(27)12-5-6-12)17(21(22,23)24)16-15(25-29-4)7-8-30-20(11)16/h9-10,12H,5-8H2,1-4H3
• InChIKey: RGSGNWMOAHCAPT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 58.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione?

The IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione (CID 54265868) is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione.

What is the SMILES notation for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione?

The canonical SMILES for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione is CON=C1CCSc2c(C)cc(C(=O)C(=CN(C)C)C(=O)C3CC3)c(C(F)(F)F)c21.

What is the InChIKey of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione?

The InChIKey is RGSGNWMOAHCAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-11-9-13(19(28)14(10-26(2)3)18(27)12-5-6-12)17(21(22,23)24)16-15(25-29-4)7-8-30-20(11)16/h9-10,12H,5-8H2,1-4H3.

What are the key properties of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione?

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione has a molecular weight of 440.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione is sourced from PubChem (CID 54265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).