3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C29H25ClN4O4S — CID 100552061

About 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100552061) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100552061
• Molecular Formula: C29H25ClN4O4S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1Cl
• InChI: InChI=1S/C29H25ClN4O4S/c1-16(2)27(35)32-21-10-9-19(15-20(21)30)34-26(25(33-29(34)39)22-8-3-4-13-31-22)24-12-11-23(38-24)17-6-5-7-18(14-17)28(36)37/h3-16,25-26H,1-2H3,(H,32,35)(H,33,39)(H,36,37)/t25-,26-/m1/s1
• InChIKey: ZPUYMMPBCJYMAK-CLJLJLNGSA-N
• XLogP: 6.46
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100552061) is 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(C(=O)O)c3)o2)cc1Cl.

What is the InChIKey of 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is ZPUYMMPBCJYMAK-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c1-16(2)27(35)32-21-10-9-19(15-20(21)30)34-26(25(33-29(34)39)22-8-3-4-13-31-22)24-12-11-23(38-24)17-6-5-7-18(14-17)28(36)37/h3-16,25-26H,1-2H3,(H,32,35)(H,33,39)(H,36,37)/t25-,26-/m1/s1.

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

3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 561.06 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100552061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).