(2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide

C25H20N4OS2 — CID 23646270

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

(2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide (PubChem CID 23646270) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
• PubChem CID: 23646270
• Molecular Formula: C25H20N4OS2
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.11
• IUPAC Name: (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide
• SMILES: [H]/N=C(\N)c1ccc2scc([C@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1
• InChI: InChI=1S/C25H20N4OS2/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/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30)/t19-/m0/s1
• InChIKey: WMOHPRLZMWOJBM-IBGZPJMESA-N
• XLogP: 5.76
• TPSA: 91.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide (CID 23646270) is (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide.

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

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

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

The InChIKey is WMOHPRLZMWOJBM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20N4OS2/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/h1-9,11-14,19H,10H2,(H3,26,27)(H,29,30)/t19-/m0/s1.

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

(2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide has a molecular weight of 456.60 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzothiazol-6-yl)-2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).