N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

About N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100570336) has the molecular formula C27H24BrN5O2S and a molecular weight of 562.49 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound Name	N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
PubChem CID	100570336
Molecular Formula	C27H24BrN5O2S
Molecular Weight	562.49 g/mol
Exact Mass	561.08
IUPAC Name	N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
SMILES	COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1
InChI	InChI=1S/C27H24BrN5O2S/c1-35-17-24(34)30-19-10-12-20(13-11-19)33-26(25(31-27(33)36)22-8-2-3-14-29-22)23-9-5-15-32(23)21-7-4-6-18(28)16-21/h2-16,25-26H,17H2,1H3,(H,30,34)(H,31,36)/t25-,26+/m1/s1
InChIKey	LQFOQPRGDHKGQC-FTJBHMTQSA-N
XLogP	5.40
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	5.40
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,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100570336) is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)cc1.

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

The InChIKey is LQFOQPRGDHKGQC-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H24BrN5O2S/c1-35-17-24(34)30-19-10-12-20(13-11-19)33-26(25(31-27(33)36)22-8-2-3-14-29-22)23-9-5-15-32(23)21-7-4-6-18(28)16-21/h2-16,25-26H,17H2,1H3,(H,30,34)(H,31,36)/t25-,26+/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 562.49 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100570336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).