N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C21H19BrN4O2S2 — CID 133243665

About N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 133243665) has the molecular formula C21H19BrN4O2S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 133243665
• Molecular Formula: C21H19BrN4O2S2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 502.01
• IUPAC Name: N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)cc1NC(C)=O
• InChI: InChI=1S/C21H19BrN4O2S2/c1-12(27)24-15-11-13(6-7-16(15)28-2)26-20(17-8-9-18(22)30-17)19(25-21(26)29)14-5-3-4-10-23-14/h3-11,19-20H,1-2H3,(H,24,27)(H,25,29)
• InChIKey: KPAGHFYWKPHLFB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 133243665) is N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)cc1NC(C)=O.

What is the InChIKey of N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The InChIKey is KPAGHFYWKPHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S2/c1-12(27)24-15-11-13(6-7-16(15)28-2)26-20(17-8-9-18(22)30-17)19(25-21(26)29)14-5-3-4-10-23-14/h3-11,19-20H,1-2H3,(H,24,27)(H,25,29).

What are the key properties of N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 503.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 133243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).