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

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

N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100563840) has the molecular formula C28H26BrN5O2S and a molecular weight of 576.52 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name	N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
PubChem CID	100563840
Molecular Formula	C28H26BrN5O2S
Molecular Weight	576.52 g/mol
Exact Mass	575.10
IUPAC Name	N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
SMILES	CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1OC
InChI	InChI=1S/C28H26BrN5O2S/c1-3-25(35)31-21-13-12-20(17-24(21)36-2)34-27(26(32-28(34)37)22-10-4-5-14-30-22)23-11-7-15-33(23)19-9-6-8-18(29)16-19/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,37)/t26-,27-/m1/s1
InChIKey	PLAFNSFAHXXAGQ-KAYWLYCHSA-N
XLogP	6.17
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	6.17
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-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100563840) is N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(Br)c2)cc1OC.

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

The InChIKey is PLAFNSFAHXXAGQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H26BrN5O2S/c1-3-25(35)31-21-13-12-20(17-24(21)36-2)34-27(26(32-28(34)37)22-10-4-5-14-30-22)23-11-7-15-33(23)19-9-6-8-18(29)16-19/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,37)/t26-,27-/m1/s1.

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

N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 576.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).