N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C25H22BrN3O5S2 — CID 126147898

About N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126147898) has the molecular formula C25H22BrN3O5S2 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126147898
• Molecular Formula: C25H22BrN3O5S2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.02
• IUPAC Name: N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C25H22BrN3O5S2/c26-19-8-16(29(32)33)1-3-18(19)20-4-2-17(34-20)9-21-22(30)28(24(35)36-21)27-23(31)25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,27,31)/b21-9+
• InChIKey: AMQFQDDDHCSCMY-ZVBGSRNCSA-N
• XLogP: 6.07
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126147898) is N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The InChIKey is AMQFQDDDHCSCMY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C25H22BrN3O5S2/c26-19-8-16(29(32)33)1-3-18(19)20-4-2-17(34-20)9-21-22(30)28(24(35)36-21)27-23(31)25-10-13-5-14(11-25)7-15(6-13)12-25/h1-4,8-9,13-15H,5-7,10-12H2,(H,27,31)/b21-9+.

What are the key properties of N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 588.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126147898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).