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

C30H29ClN4O2S — CID 133157444

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

N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (PubChem CID 133157444) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• PubChem CID: 133157444
• Molecular Formula: C30H29ClN4O2S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• SMILES: Cc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(C)c3)o2)cc1Cl
• InChI: InChI=1S/C30H29ClN4O2S/c1-17(2)29(36)33-23-11-10-21(15-19(23)4)35-28(27(34-30(35)38)24-7-5-6-14-32-24)26-13-12-25(37-26)20-9-8-18(3)22(31)16-20/h5-17,27-28H,1-4H3,(H,33,36)(H,34,38)
• InChIKey: IMCDCKAIVCYYHY-UHFFFAOYSA-N
• XLogP: 7.38
• 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	545.11
LogP ≤ 5	7.38
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-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (CID 133157444) is N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is Cc1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(C)c3)o2)cc1Cl.

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

The InChIKey is IMCDCKAIVCYYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-17(2)29(36)33-23-11-10-21(15-19(23)4)35-28(27(34-30(35)38)24-7-5-6-14-32-24)26-13-12-25(37-26)20-9-8-18(3)22(31)16-20/h5-17,27-28H,1-4H3,(H,33,36)(H,34,38).

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

N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 545.11 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 133157444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).