3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C20H19FN4O4S — CID 1384931

About 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 1384931) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 1384931
• Molecular Formula: C20H19FN4O4S
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.11
• IUPAC Name: 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1cccc(F)c1
• InChI: InChI=1S/C20H19FN4O4S/c1-22-17(26)11-16-19(28)24(14-6-8-15(29-2)9-7-14)20(30)25(16)23-18(27)12-4-3-5-13(21)10-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,23,27)/t16-/m0/s1
• InChIKey: AZHZGJYNZSPKSW-INIZCTEOSA-N
• XLogP: 1.62
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 1384931) is 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is AZHZGJYNZSPKSW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-22-17(26)11-16-19(28)24(14-6-8-15(29-2)9-7-14)20(30)25(16)23-18(27)12-4-3-5-13(21)10-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,23,27)/t16-/m0/s1.

What are the key properties of 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 430.46 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 1384931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).