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

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

3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100678505) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
PubChem CID	100678505
Molecular Formula	C30H29ClN4O2S
Molecular Weight	545.11 g/mol
Exact Mass	544.17
IUPAC Name	3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
SMILES	CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1
InChI	InChI=1S/C30H29ClN4O2S/c1-3-20-9-4-5-12-23(20)33-27(36)16-18-35-29(28(34-30(35)38)24-13-6-7-17-32-24)26-15-14-25(37-26)21-10-8-11-22(31)19(21)2/h4-15,17,28-29H,3,16,18H2,1-2H3,(H,33,36)(H,34,38)/t28-,29-/m1/s1
InChIKey	SKSFWKUWMFMPAF-FQLXRVMXSA-N
XLogP	6.87
TPSA	70.40 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	6.87
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-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100678505) is 3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1.

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

The InChIKey is SKSFWKUWMFMPAF-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-3-20-9-4-5-12-23(20)33-27(36)16-18-35-29(28(34-30(35)38)24-13-6-7-17-32-24)26-15-14-25(37-26)21-10-8-11-22(31)19(21)2/h4-15,17,28-29H,3,16,18H2,1-2H3,(H,33,36)(H,34,38)/t28-,29-/m1/s1.

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

3-[(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 545.11 g/mol, XLogP of 6.87, 8 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-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100678505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).