N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

About N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100535583) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name	N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
PubChem CID	100535583
Molecular Formula	C33H29N5O3S
Molecular Weight	575.69 g/mol
Exact Mass	575.20
IUPAC Name	N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
SMILES	COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1
InChI	InChI=1S/C33H29N5O3S/c1-40-29-15-6-5-13-27(29)37-21-9-14-28(37)32-31(26-12-7-8-20-34-26)36-33(42)38(32)24-18-16-23(17-19-24)35-30(39)22-41-25-10-3-2-4-11-25/h2-21,31-32H,22H2,1H3,(H,35,39)(H,36,42)/t31-,32-/m1/s1
InChIKey	JFYLMXPIZLRHBI-ROJLCIKYSA-N
XLogP	6.08
TPSA	80.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100535583) is N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1.

What is the InChIKey of N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is JFYLMXPIZLRHBI-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-40-29-15-6-5-13-27(29)37-21-9-14-28(37)32-31(26-12-7-8-20-34-26)36-33(42)38(32)24-18-16-23(17-19-24)35-30(39)22-41-25-10-3-2-4-11-25/h2-21,31-32H,22H2,1H3,(H,35,39)(H,36,42)/t31-,32-/m1/s1.

What are the key properties of N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 575.69 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100535583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).