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

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

3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100718532) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID	100718532
Molecular Formula	C28H25ClN4O3S
Molecular Weight	533.05 g/mol
Exact Mass	532.13
IUPAC Name	3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
SMILES	COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1
InChI	InChI=1S/C28H25ClN4O3S/c1-35-23-8-3-2-6-20(23)31-25(34)15-17-33-27(26(32-28(33)37)21-7-4-5-16-30-21)24-14-13-22(36-24)18-9-11-19(29)12-10-18/h2-14,16,26-27H,15,17H2,1H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1
InChIKey	QYWWOLPBRFPZMT-KAYWLYCHSA-N
XLogP	6.00
TPSA	79.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100718532) is 3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1.

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

The InChIKey is QYWWOLPBRFPZMT-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-35-23-8-3-2-6-20(23)31-25(34)15-17-33-27(26(32-28(33)37)21-7-4-5-16-30-21)24-14-13-22(36-24)18-9-11-19(29)12-10-18/h2-14,16,26-27H,15,17H2,1H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1.

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

3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 533.05 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100718532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).