ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C27H32FN5O4S — CID 46505412

About ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 46505412) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 46505412
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCN3CCN(C)CC3)C2=S)cc1
• InChI: InChI=1S/C27H32FN5O4S/c1-3-37-26(36)19-4-10-22(11-5-19)33-25(35)23(18-24(34)29-21-8-6-20(28)7-9-21)32(27(33)38)17-16-31-14-12-30(2)13-15-31/h4-11,23H,3,12-18H2,1-2H3,(H,29,34)
• InChIKey: UESXCCINJOEOQC-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 46505412) is ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCN3CCN(C)CC3)C2=S)cc1.

What is the InChIKey of ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is UESXCCINJOEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-3-37-26(36)19-4-10-22(11-5-19)33-25(35)23(18-24(34)29-21-8-6-20(28)7-9-21)32(27(33)38)17-16-31-14-12-30(2)13-15-31/h4-11,23H,3,12-18H2,1-2H3,(H,29,34).

What are the key properties of ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 541.65 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 46505412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).