N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C30H30ClN5O4S — CID 100586000

About N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100586000) has the molecular formula C30H30ClN5O4S and a molecular weight of 592.12 g/mol. Its IUPAC name is N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100586000
• Molecular Formula: C30H30ClN5O4S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.17
• IUPAC Name: N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)ccc1OC
• InChI: InChI=1S/C30H30ClN5O4S/c1-17-13-21(18(2)35(17)24-14-19(31)8-10-25(24)37)29-28(22-7-5-6-12-32-22)34-30(41)36(29)20-9-11-26(40-4)23(15-20)33-27(38)16-39-3/h5-15,28-29,37H,16H2,1-4H3,(H,33,38)(H,34,41)/t28-,29+/m0/s1
• InChIKey: BZRZKGRTMMZSJI-URLMMPGGSA-N
• XLogP: 5.62
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 100586000) is N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)ccc1OC.

What is the InChIKey of N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is BZRZKGRTMMZSJI-URLMMPGGSA-N. The full InChI is InChI=1S/C30H30ClN5O4S/c1-17-13-21(18(2)35(17)24-14-19(31)8-10-25(24)37)29-28(22-7-5-6-12-32-22)34-30(41)36(29)20-9-11-26(40-4)23(15-20)33-27(38)16-39-3/h5-15,28-29,37H,16H2,1-4H3,(H,33,38)(H,34,41)/t28-,29+/m0/s1.

What are the key properties of N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 592.12 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100586000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).