N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

About N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100595652) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name	N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
PubChem CID	100595652
Molecular Formula	C28H25ClN4O3S
Molecular Weight	533.05 g/mol
Exact Mass	532.13
IUPAC Name	N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
SMILES	COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1NC(C)=O
InChI	InChI=1S/C28H25ClN4O3S/c1-16-7-8-18(29)14-20(16)23-11-12-25(36-23)27-26(21-6-4-5-13-30-21)32-28(37)33(27)19-9-10-24(35-3)22(15-19)31-17(2)34/h4-15,26-27H,1-3H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1
InChIKey	NOGCAIKBDJETNC-KAYWLYCHSA-N
XLogP	6.45
TPSA	79.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	6.45
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 N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100595652) is N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1NC(C)=O.

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

The InChIKey is NOGCAIKBDJETNC-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-16-7-8-18(29)14-20(16)23-11-12-25(36-23)27-26(21-6-4-5-13-30-21)32-28(37)33(27)19-9-10-24(35-3)22(15-19)31-17(2)34/h4-15,26-27H,1-3H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1.

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

N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 533.05 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100595652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).