methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C30H28N4O4S — CID 133208738

About methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133208738) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133208738
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)o1
• InChI: InChI=1S/C30H28N4O4S/c1-19-10-12-20(13-11-19)32-26(35)16-18-34-28(27(33-30(34)39)23-9-5-6-17-31-23)25-15-14-24(38-25)21-7-3-4-8-22(21)29(36)37-2/h3-15,17,27-28H,16,18H2,1-2H3,(H,32,35)(H,33,39)
• InChIKey: OBTTZTCAHUSGSO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133208738) is methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)o1.

What is the InChIKey of methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is OBTTZTCAHUSGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-19-10-12-20(13-11-19)32-26(35)16-18-34-28(27(33-30(34)39)23-9-5-6-17-31-23)25-15-14-24(38-25)21-7-3-4-8-22(21)29(36)37-2/h3-15,17,27-28H,16,18H2,1-2H3,(H,32,35)(H,33,39).

What are the key properties of methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 540.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133208738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).