2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

C25H19N5OS2 — CID 6309102

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6309102) has the molecular formula C25H19N5OS2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 6309102
• Molecular Formula: C25H19N5OS2
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.10
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C25H19N5OS2/c31-23(17-32-25-27-21-13-7-8-14-22(21)33-25)28-26-15-19-16-30(20-11-5-2-6-12-20)29-24(19)18-9-3-1-4-10-18/h1-16H,17H2,(H,28,31)/b26-15-
• InChIKey: IVMWSDNCWBVGPU-YSMPRRRNSA-N
• XLogP: 5.39
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (CID 6309102) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is IVMWSDNCWBVGPU-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H19N5OS2/c31-23(17-32-25-27-21-13-7-8-14-22(21)33-25)28-26-15-19-16-30(20-11-5-2-6-12-20)29-24(19)18-9-3-1-4-10-18/h1-16H,17H2,(H,28,31)/b26-15-.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 469.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6309102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).