2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C27H23N5O5S — CID 133243234

About 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133243234) has the molecular formula C27H23N5O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133243234
• Molecular Formula: C27H23N5O5S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C27H23N5O5S/c1-36-16-24(33)29-18-8-10-19(11-9-18)31-26(25(30-27(31)38)21-7-2-3-14-28-21)23-13-12-22(37-23)17-5-4-6-20(15-17)32(34)35/h2-15,25-26H,16H2,1H3,(H,29,33)(H,30,38)
• InChIKey: JHAQGYSJIFAOHA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133243234) is 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is JHAQGYSJIFAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-36-16-24(33)29-18-8-10-19(11-9-18)31-26(25(30-27(31)38)21-7-2-3-14-28-21)23-13-12-22(37-23)17-5-4-6-20(15-17)32(34)35/h2-15,25-26H,16H2,1H3,(H,29,33)(H,30,38).

What are the key properties of 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 529.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133243234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).