3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

About 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100712668) has the molecular formula C28H24Cl2N4O2S and a molecular weight of 551.50 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID	100712668
Molecular Formula	C28H24Cl2N4O2S
Molecular Weight	551.50 g/mol
Exact Mass	550.10
IUPAC Name	3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
SMILES	Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1
InChI	InChI=1S/C28H24Cl2N4O2S/c1-17-5-4-6-19(15-17)32-25(35)12-14-34-27(26(33-28(34)37)22-7-2-3-13-31-22)24-11-10-23(36-24)18-8-9-20(29)21(30)16-18/h2-11,13,15-16,26-27H,12,14H2,1H3,(H,32,35)(H,33,37)/t26-,27-/m1/s1
InChIKey	IULNMOJCLAKILS-KAYWLYCHSA-N
XLogP	6.96
TPSA	70.40 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100712668) is 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1.

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

The InChIKey is IULNMOJCLAKILS-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H24Cl2N4O2S/c1-17-5-4-6-19(15-17)32-25(35)12-14-34-27(26(33-28(34)37)22-7-2-3-13-31-22)24-11-10-23(36-24)18-8-9-20(29)21(30)16-18/h2-11,13,15-16,26-27H,12,14H2,1H3,(H,32,35)(H,33,37)/t26-,27-/m1/s1.

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

3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 551.50 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100712668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).