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

C28H26N4O6S2 — CID 100633216

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

4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 100633216) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 100633216
• Molecular Formula: C28H26N4O6S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.13
• IUPAC Name: 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C28H26N4O6S2/c1-16-14-17(27(33)34)7-9-19(16)22-11-12-23(38-22)26-25(21-6-4-5-13-29-21)30-28(39)32(26)18-8-10-20(24(15-18)37-2)31-40(3,35)36/h4-15,25-26,31H,1-3H3,(H,30,39)(H,33,34)/t25-,26-/m1/s1
• InChIKey: VMDGGUFUFWZXLW-CLJLJLNGSA-N
• XLogP: 4.91
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
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 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 100633216) is 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1NS(C)(=O)=O.

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

The InChIKey is VMDGGUFUFWZXLW-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c1-16-14-17(27(33)34)7-9-19(16)22-11-12-23(38-22)26-25(21-6-4-5-13-29-21)30-28(39)32(26)18-8-10-20(24(15-18)37-2)31-40(3,35)36/h4-15,25-26,31H,1-3H3,(H,30,39)(H,33,34)/t25-,26-/m1/s1.

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

4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 578.67 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4S,5S)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 100633216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).