3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C31H24Cl2N4O2S — CID 100731882

About 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100731882) has the molecular formula C31H24Cl2N4O2S and a molecular weight of 587.53 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100731882
• Molecular Formula: C31H24Cl2N4O2S
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.10
• IUPAC Name: 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H24Cl2N4O2S/c32-22-11-6-10-21(28(22)33)25-14-15-26(39-25)30-29(24-12-3-4-17-34-24)36-31(40)37(30)18-16-27(38)35-23-13-5-8-19-7-1-2-9-20(19)23/h1-15,17,29-30H,16,18H2,(H,35,38)(H,36,40)/t29-,30+/m0/s1
• InChIKey: JBMMDDCVDTXFRT-XZWHSSHBSA-N
• XLogP: 7.80
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	7.80
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 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100731882) is 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1cccc2ccccc12.

What is the InChIKey of 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is JBMMDDCVDTXFRT-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H24Cl2N4O2S/c32-22-11-6-10-21(28(22)33)25-14-15-26(39-25)30-29(24-12-3-4-17-34-24)36-31(40)37(30)18-16-27(38)35-23-13-5-8-19-7-1-2-9-20(19)23/h1-15,17,29-30H,16,18H2,(H,35,38)(H,36,40)/t29-,30+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 587.53 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100731882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).