N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C32H26BrN5O2S — CID 100538503

About N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100538503) has the molecular formula C32H26BrN5O2S and a molecular weight of 624.56 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100538503
• Molecular Formula: C32H26BrN5O2S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.10
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1
• InChI: InChI=1S/C32H26BrN5O2S/c33-22-8-6-9-25(20-22)37-19-7-13-28(37)31-30(27-12-4-5-18-34-27)36-32(41)38(31)24-16-14-23(15-17-24)35-29(39)21-40-26-10-2-1-3-11-26/h1-20,30-31H,21H2,(H,35,39)(H,36,41)/t30-,31+/m1/s1
• InChIKey: IYBGPHBQZVKOBI-JSOSNVBQSA-N
• XLogP: 6.83
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	6.83
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 N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100538503) is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1.

What is the InChIKey of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is IYBGPHBQZVKOBI-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H26BrN5O2S/c33-22-8-6-9-25(20-22)37-19-7-13-28(37)31-30(27-12-4-5-18-34-27)36-32(41)38(31)24-16-14-23(15-17-24)35-29(39)21-40-26-10-2-1-3-11-26/h1-20,30-31H,21H2,(H,35,39)(H,36,41)/t30-,31+/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 624.56 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100538503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).