3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C29H28ClN5O2S — CID 100666383

About 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100666383) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100666383
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-c1cc(Cl)ccc1O
• InChI: InChI=1S/C29H28ClN5O2S/c1-18-16-22(19(2)35(18)24-17-20(30)11-12-25(24)36)28-27(23-10-6-7-14-31-23)33-29(38)34(28)15-13-26(37)32-21-8-4-3-5-9-21/h3-12,14,16-17,27-28,36H,13,15H2,1-2H3,(H,32,37)(H,33,38)/t27-,28+/m1/s1
• InChIKey: HDLSGBRIIGFOBZ-IZLXSDGUSA-N
• XLogP: 5.85
• TPSA: 82.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100666383) is 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-c1cc(Cl)ccc1O.

What is the InChIKey of 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is HDLSGBRIIGFOBZ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-18-16-22(19(2)35(18)24-17-20(30)11-12-25(24)36)28-27(23-10-6-7-14-31-23)33-29(38)34(28)15-13-26(37)32-21-8-4-3-5-9-21/h3-12,14,16-17,27-28,36H,13,15H2,1-2H3,(H,32,37)(H,33,38)/t27-,28+/m1/s1.

What are the key properties of 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 546.10 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100666383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).