4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

C28H26N4O5S2 — CID 133208079

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

4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 133208079) has the molecular formula C28H26N4O5S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 133208079
• Molecular Formula: C28H26N4O5S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.13
• IUPAC Name: 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C28H26N4O5S2/c1-16-14-18(27(33)34)7-9-20(16)23-11-12-24(37-23)26-25(22-6-4-5-13-29-22)30-28(38)32(26)19-8-10-21(17(2)15-19)31-39(3,35)36/h4-15,25-26,31H,1-3H3,(H,30,38)(H,33,34)
• InChIKey: SCOCBTYOJQSSDI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 133208079) is 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1NS(C)(=O)=O.

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

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

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

4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 562.67 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 133208079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).