2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C16H9ClN4O3S3 — CID 2162590

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2162590) has the molecular formula C16H9ClN4O3S3 and a molecular weight of 436.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 2162590
• Molecular Formula: C16H9ClN4O3S3
• Molecular Weight: 436.93 g/mol
• Exact Mass: 435.95
• IUPAC Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C16H9ClN4O3S3/c17-8-1-4-12-11(5-8)19-16(27-12)25-7-14(22)20-15-18-10-3-2-9(21(23)24)6-13(10)26-15/h1-6H,7H2,(H,18,20,22)
• InChIKey: DICHGNQFIUZPNY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 2162590) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is DICHGNQFIUZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3S3/c17-8-1-4-12-11(5-8)19-16(27-12)25-7-14(22)20-15-18-10-3-2-9(21(23)24)6-13(10)26-15/h1-6H,7H2,(H,18,20,22).

What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 436.93 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2162590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).