[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C21H19FN2O3S2 — CID 2429220

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 2429220) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
• PubChem CID: 2429220
• Molecular Formula: C21H19FN2O3S2
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.08
• IUPAC Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
• SMILES: Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C21H19FN2O3S2/c1-14-2-6-16(7-3-14)18-13-29-21(28)24(18)11-20(26)27-12-19(25)23-10-15-4-8-17(22)9-5-15/h2-9,13H,10-12H2,1H3,(H,23,25)
• InChIKey: DAMPTQCIPORIFQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 2429220) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1.

What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The InChIKey is DAMPTQCIPORIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-14-2-6-16(7-3-14)18-13-29-21(28)24(18)11-20(26)27-12-19(25)23-10-15-4-8-17(22)9-5-15/h2-9,13H,10-12H2,1H3,(H,23,25).

What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 430.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 2429220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).