4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C27H24N4O5S2 — CID 100643346

About 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100643346) has the molecular formula C27H24N4O5S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100643346
• Molecular Formula: C27H24N4O5S2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.12
• IUPAC Name: 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H24N4O5S2/c1-16-15-19(10-11-20(16)30-38(2,34)35)31-25(24(29-27(31)37)21-5-3-4-14-28-21)23-13-12-22(36-23)17-6-8-18(9-7-17)26(32)33/h3-15,24-25,30H,1-2H3,(H,29,37)(H,32,33)/t24-,25+/m0/s1
• InChIKey: JACYXUJBQNGFHW-LOSJGSFVSA-N
• XLogP: 4.90
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.90
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-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100643346) is 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)ccc1NS(C)(=O)=O.

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

The InChIKey is JACYXUJBQNGFHW-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H24N4O5S2/c1-16-15-19(10-11-20(16)30-38(2,34)35)31-25(24(29-27(31)37)21-5-3-4-14-28-21)23-13-12-22(36-23)17-6-8-18(9-7-17)26(32)33/h3-15,24-25,30H,1-2H3,(H,29,37)(H,32,33)/t24-,25+/m0/s1.

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

4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 548.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100643346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).