5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

C28H24N4O8S2 — CID 100653563

About 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 100653563) has the molecular formula C28H24N4O8S2 and a molecular weight of 608.65 g/mol. Its IUPAC name is 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 100653563
• Molecular Formula: C28H24N4O8S2
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.10
• IUPAC Name: 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H24N4O8S2/c1-39-22-7-6-18(14-20(22)31-42(2,37)38)32-25(24(30-28(32)41)19-5-3-4-10-29-19)23-9-8-21(40-23)15-11-16(26(33)34)13-17(12-15)27(35)36/h3-14,24-25,31H,1-2H3,(H,30,41)(H,33,34)(H,35,36)/t24-,25-/m0/s1
• InChIKey: HGZZZAMXJDPJKJ-DQEYMECFSA-N
• XLogP: 4.30
• TPSA: 171.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 100653563) is 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1NS(C)(=O)=O.

What is the InChIKey of 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is HGZZZAMXJDPJKJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H24N4O8S2/c1-39-22-7-6-18(14-20(22)31-42(2,37)38)32-25(24(30-28(32)41)19-5-3-4-10-29-19)23-9-8-21(40-23)15-11-16(26(33)34)13-17(12-15)27(35)36/h3-14,24-25,31H,1-2H3,(H,30,41)(H,33,34)(H,35,36)/t24-,25-/m0/s1.

What are the key properties of 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 608.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4R,5R)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 100653563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).