methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C28H26N4O5S2 — CID 133208101

About methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133208101) has the molecular formula C28H26N4O5S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133208101
• Molecular Formula: C28H26N4O5S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.13
• IUPAC Name: methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(C)c3)o2)c1
• InChI: InChI=1S/C28H26N4O5S2/c1-17-15-20(10-11-21(17)31-39(3,34)35)32-26(25(30-28(32)38)22-9-4-5-14-29-22)24-13-12-23(37-24)18-7-6-8-19(16-18)27(33)36-2/h4-16,25-26,31H,1-3H3,(H,30,38)
• InChIKey: VUGQUBWQAXPHPQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133208101) is methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(C)c3)o2)c1.

What is the InChIKey of methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is VUGQUBWQAXPHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S2/c1-17-15-20(10-11-21(17)31-39(3,34)35)32-26(25(30-28(32)38)22-9-4-5-14-29-22)24-13-12-23(37-24)18-7-6-8-19(16-18)27(33)36-2/h4-16,25-26,31H,1-3H3,(H,30,38).

What are the key properties of methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 562.67 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133208101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).