methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C27H22BrN3O3S — CID 100510176

About methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100510176) has the molecular formula C27H22BrN3O3S and a molecular weight of 548.46 g/mol. Its IUPAC name is methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100510176
• Molecular Formula: C27H22BrN3O3S
• Molecular Weight: 548.46 g/mol
• Exact Mass: 547.06
• IUPAC Name: methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1
• InChI: InChI=1S/C27H22BrN3O3S/c1-16-15-19(10-11-20(16)28)31-25(24(30-27(31)35)21-5-3-4-14-29-21)23-13-12-22(34-23)17-6-8-18(9-7-17)26(32)33-2/h3-15,24-25H,1-2H3,(H,30,35)/t24-,25-/m0/s1
• InChIKey: TUBNEMGHMGSOJP-DQEYMECFSA-N
• XLogP: 6.38
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
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 methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100510176) is methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1.

What is the InChIKey of methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is TUBNEMGHMGSOJP-DQEYMECFSA-N. The full InChI is InChI=1S/C27H22BrN3O3S/c1-16-15-19(10-11-20(16)28)31-25(24(30-27(31)35)21-5-3-4-14-29-21)23-13-12-22(34-23)17-6-8-18(9-7-17)26(32)33-2/h3-15,24-25H,1-2H3,(H,30,35)/t24-,25-/m0/s1.

What are the key properties of methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 548.46 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100510176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).