2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)

C29H31F6N5O6S — CID 87331253

About 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)

2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331253) has the molecular formula C29H31F6N5O6S and a molecular weight of 691.65 g/mol. Its IUPAC name is 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331253
• Molecular Formula: C29H31F6N5O6S
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.19
• IUPAC Name: 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CC1=C[N+]2=CCSC2=N1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H29N5O2S.2C2HF3O2/c1-2-20(31)11-7-4-8-12-21(24-26-16-22(29-24)18-9-5-3-6-10-18)28-23(32)15-19-17-30-13-14-33-25(30)27-19;2*3-2(4,5)1(6)7/h3,5-6,9-10,13,16-17,21H,2,4,7-8,11-12,14-15H2,1H3,(H-,26,28,29,32);2*(H,6,7)/t21-;;/m0../s1
• InChIKey: YCVWROHWVDEDNE-FGJQBABTSA-N
• XLogP: 1.40
• TPSA: 170.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate) (CID 87331253) is 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate) is CCC(=O)CCCCC[C@H](NC(=O)CC1=C[N+]2=CCSC2=N1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is YCVWROHWVDEDNE-FGJQBABTSA-N. The full InChI is InChI=1S/C25H29N5O2S.2C2HF3O2/c1-2-20(31)11-7-4-8-12-21(24-26-16-22(29-24)18-9-5-3-6-10-18)28-23(32)15-19-17-30-13-14-33-25(30)27-19;2*3-2(4,5)1(6)7/h3,5-6,9-10,13,16-17,21H,2,4,7-8,11-12,14-15H2,1H3,(H-,26,28,29,32);2*(H,6,7)/t21-;;/m0../s1.

What are the key properties of 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate)?

2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 691.65 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-imidazo[2,1-b][1,3]thiazol-4-ium-6-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).