2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C22H15BrN4O4S2 — CID 137034971

About 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 137034971) has the molecular formula C22H15BrN4O4S2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 137034971
• Molecular Formula: C22H15BrN4O4S2
• Molecular Weight: 543.42 g/mol
• Exact Mass: 541.97
• IUPAC Name: 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15BrN4O4S2/c23-14-5-8-19(28)13(9-14)11-24-15-6-7-17-20(10-15)33-22(26-17)32-12-21(29)25-16-3-1-2-4-18(16)27(30)31/h1-11,28H,12H2,(H,25,29)/b24-11+
• InChIKey: PBGLQELTOIOKBS-BHGWPJFGSA-N
• XLogP: 6.15
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 137034971) is 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is PBGLQELTOIOKBS-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H15BrN4O4S2/c23-14-5-8-19(28)13(9-14)11-24-15-6-7-17-20(10-15)33-22(26-17)32-12-21(29)25-16-3-1-2-4-18(16)27(30)31/h1-11,28H,12H2,(H,25,29)/b24-11+.

What are the key properties of 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 543.42 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 137034971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).