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

C28H24Cl2N4O2S — CID 100551868

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

N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100551868) has the molecular formula C28H24Cl2N4O2S and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100551868
• Molecular Formula: C28H24Cl2N4O2S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl
• InChI: InChI=1S/C28H24Cl2N4O2S/c1-16(2)27(35)32-21-11-10-19(15-20(21)30)34-26(25(33-28(34)37)22-5-3-4-14-31-22)24-13-12-23(36-24)17-6-8-18(29)9-7-17/h3-16,25-26H,1-2H3,(H,32,35)(H,33,37)/t25-,26+/m1/s1
• InChIKey: ZTWBOUBDGTWICO-FTJBHMTQSA-N
• XLogP: 7.42
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	7.42
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,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100551868) is N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)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,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl.

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

The InChIKey is ZTWBOUBDGTWICO-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H24Cl2N4O2S/c1-16(2)27(35)32-21-11-10-19(15-20(21)30)34-26(25(33-28(34)37)22-5-3-4-14-31-22)24-13-12-23(36-24)17-6-8-18(29)9-7-17/h3-16,25-26H,1-2H3,(H,32,35)(H,33,37)/t25-,26+/m1/s1.

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

N-[2-chloro-4-[(4S,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 551.50 g/mol, XLogP of 7.42, 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,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100551868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).