N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C30H29ClN4O3S — CID 133242681

About N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 133242681) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 133242681
• Molecular Formula: C30H29ClN4O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C30H29ClN4O3S/c1-4-37-21-11-8-19(9-12-21)25-14-15-26(38-25)28-27(24-7-5-6-16-32-24)34-30(39)35(28)20-10-13-23(22(31)17-20)33-29(36)18(2)3/h5-18,27-28H,4H2,1-3H3,(H,33,36)(H,34,39)
• InChIKey: BSZUZGGSJWJRHT-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	7.17
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-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 133242681) is N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CCOc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)o2)cc1.

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

The InChIKey is BSZUZGGSJWJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-4-37-21-11-8-19(9-12-21)25-14-15-26(38-25)28-27(24-7-5-6-16-32-24)34-30(39)35(28)20-10-13-23(22(31)17-20)33-29(36)18(2)3/h5-18,27-28H,4H2,1-3H3,(H,33,36)(H,34,39).

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

N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 561.11 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 133242681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).