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

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

3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100712940) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID	100712940
Molecular Formula	C29H27ClN4O2S
Molecular Weight	531.08 g/mol
Exact Mass	530.15
IUPAC Name	3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)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(C)c(Cl)c3)o2)c1
InChI	InChI=1S/C29H27ClN4O2S/c1-18-6-5-7-21(16-18)32-26(35)13-15-34-28(27(33-29(34)37)23-8-3-4-14-31-23)25-12-11-24(36-25)20-10-9-19(2)22(30)17-20/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m0/s1
InChIKey	XEPSXKBLUKPROY-WUFINQPMSA-N
XLogP	6.61
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	531.08
LogP ≤ 5	6.61
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-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100712940) is 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)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(C)c(Cl)c3)o2)c1.

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

The InChIKey is XEPSXKBLUKPROY-WUFINQPMSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-18-6-5-7-21(16-18)32-26(35)13-15-34-28(27(33-29(34)37)23-8-3-4-14-31-23)25-12-11-24(36-25)20-10-9-19(2)22(30)17-20/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m0/s1.

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

3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 531.08 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100712940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).