2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

C28H25BrN4O3S — CID 126128899

About 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 126128899) has the molecular formula C28H25BrN4O3S and a molecular weight of 577.50 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 126128899
• Molecular Formula: C28H25BrN4O3S
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.08
• IUPAC Name: 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4ccc(Br)cc34)N(C)C2=S)cc1C
• InChI: InChI=1S/C28H25BrN4O3S/c1-17-6-8-21(11-18(17)2)33-27(35)25(31(3)28(33)37)12-19-15-32(24-9-7-20(29)13-23(19)24)16-26(34)30-14-22-5-4-10-36-22/h4-13,15H,14,16H2,1-3H3,(H,30,34)/b25-12-
• InChIKey: AAFGSYPHGUDQMF-ROTLSHHCSA-N
• XLogP: 5.53
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 126128899) is 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4ccc(Br)cc34)N(C)C2=S)cc1C.

What is the InChIKey of 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is AAFGSYPHGUDQMF-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H25BrN4O3S/c1-17-6-8-21(11-18(17)2)33-27(35)25(31(3)28(33)37)12-19-15-32(24-9-7-20(29)13-23(19)24)16-26(34)30-14-22-5-4-10-36-22/h4-13,15H,14,16H2,1-3H3,(H,30,34)/b25-12-.

What are the key properties of 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 577.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 126128899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).