N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C25H20BrFN4O3S — CID 4689163

About N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 4689163) has the molecular formula C25H20BrFN4O3S and a molecular weight of 555.43 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• PubChem CID: 4689163
• Molecular Formula: C25H20BrFN4O3S
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.04
• IUPAC Name: N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• SMILES: O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1cccc(Br)c1
• InChI: InChI=1S/C25H20BrFN4O3S/c26-18-9-5-11-20(13-18)28-22(32)14-21-24(34)30(15-16-6-2-1-3-7-16)25(35)31(21)29-23(33)17-8-4-10-19(27)12-17/h1-13,21H,14-15H2,(H,28,32)(H,29,33)
• InChIKey: HTFZPVBSRXHOMS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 4689163) is N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1cccc(Br)c1.

What is the InChIKey of N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The InChIKey is HTFZPVBSRXHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O3S/c26-18-9-5-11-20(13-18)28-22(32)14-21-24(34)30(15-16-6-2-1-3-7-16)25(35)31(21)29-23(33)17-8-4-10-19(27)12-17/h1-13,21H,14-15H2,(H,28,32)(H,29,33).

What are the key properties of N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 555.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 4689163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).