N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C29H26Cl2N4O2S — CID 100552533

About N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100552533) has the molecular formula C29H26Cl2N4O2S and a molecular weight of 565.53 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100552533
• Molecular Formula: C29H26Cl2N4O2S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 564.12
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)o2)cc1Cl
• InChI: InChI=1S/C29H26Cl2N4O2S/c1-16(2)28(36)33-22-10-9-19(15-21(22)31)35-27(26(34-29(35)38)23-6-4-5-13-32-23)25-12-11-24(37-25)18-8-7-17(3)20(30)14-18/h4-16,26-27H,1-3H3,(H,33,36)(H,34,38)/t26-,27-/m1/s1
• InChIKey: XVSUIQHIVQQXRC-KAYWLYCHSA-N
• XLogP: 7.73
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	7.73
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-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100552533) is N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)o2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is XVSUIQHIVQQXRC-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2S/c1-16(2)28(36)33-22-10-9-19(15-21(22)31)35-27(26(34-29(35)38)23-6-4-5-13-32-23)25-12-11-24(37-25)18-8-7-17(3)20(30)14-18/h4-16,26-27H,1-3H3,(H,33,36)(H,34,38)/t26-,27-/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 565.53 g/mol, XLogP of 7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100552533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).