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

C22H15N5O6S2 — CID 135723292

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

2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 135723292) has the molecular formula C22H15N5O6S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 135723292
• Molecular Formula: C22H15N5O6S2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.05
• IUPAC Name: 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15N5O6S2/c28-19-8-6-15(26(30)31)9-13(19)11-23-14-5-7-17-20(10-14)35-22(25-17)34-12-21(29)24-16-3-1-2-4-18(16)27(32)33/h1-11,28H,12H2,(H,24,29)/b23-11+
• InChIKey: MMDSJWIPJNMDLR-FOKLQQMPSA-N
• XLogP: 5.30
• TPSA: 160.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 135723292) is 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

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

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

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

The InChIKey is MMDSJWIPJNMDLR-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H15N5O6S2/c28-19-8-6-15(26(30)31)9-13(19)11-23-14-5-7-17-20(10-14)35-22(25-17)34-12-21(29)24-16-3-1-2-4-18(16)27(32)33/h1-11,28H,12H2,(H,24,29)/b23-11+.

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

2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 509.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 135723292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).