N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C27H21F3N4O3S2 — CID 23646251

About N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 23646251) has the molecular formula C27H21F3N4O3S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 23646251
• Molecular Formula: C27H21F3N4O3S2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.10
• IUPAC Name: N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1
• InChI: InChI=1S/C25H20N4OS2.C2HF3O2/c26-24(27)16-6-9-22-18(11-16)20(13-31-22)19(10-15-4-2-1-3-5-15)25(30)29-17-7-8-21-23(12-17)32-14-28-21;3-2(4,5)1(6)7/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30);(H,6,7)
• InChIKey: RVNJAPHHFDHHSB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 129.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 23646251) is N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.

What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RVNJAPHHFDHHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS2.C2HF3O2/c26-24(27)16-6-9-22-18(11-16)20(13-31-22)19(10-15-4-2-1-3-5-15)25(30)29-17-7-8-21-23(12-17)32-14-28-21;3-2(4,5)1(6)7/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30);(H,6,7).

What are the key properties of N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.62 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23646251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).