2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C26H21BrN4O2S — CID 100662336

About 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100662336) has the molecular formula C26H21BrN4O2S and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100662336
• Molecular Formula: C26H21BrN4O2S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.06
• IUPAC Name: 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1)Nc1ccccc1
• InChI: InChI=1S/C26H21BrN4O2S/c27-18-11-9-17(10-12-18)21-13-14-22(33-21)25-24(20-8-4-5-15-28-20)30-26(34)31(25)16-23(32)29-19-6-2-1-3-7-19/h1-15,24-25H,16H2,(H,29,32)(H,30,34)/t24-,25+/m1/s1
• InChIKey: BHZOVZYBONNTMA-RPBOFIJWSA-N
• XLogP: 5.72
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	5.72
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 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100662336) is 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1)Nc1ccccc1.

What is the InChIKey of 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is BHZOVZYBONNTMA-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H21BrN4O2S/c27-18-11-9-17(10-12-18)21-13-14-22(33-21)25-24(20-8-4-5-15-28-20)30-26(34)31(25)16-23(32)29-19-6-2-1-3-7-19/h1-15,24-25H,16H2,(H,29,32)(H,30,34)/t24-,25+/m1/s1.

What are the key properties of 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 533.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100662336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).