2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C23H17N5O7S3 — CID 25044659

About 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 25044659) has the molecular formula C23H17N5O7S3 and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 25044659
• Molecular Formula: C23H17N5O7S3
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.03
• IUPAC Name: 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)nc3c2)cc1
• InChI: InChI=1S/C23H17N5O7S3/c1-34-15-5-2-13(3-6-15)27-38(32,33)16-7-9-19-18(11-16)25-23(35-19)36-12-21(29)26-22-24-17-8-4-14(28(30)31)10-20(17)37-22/h2-11,27H,12H2,1H3,(H,24,26,29)
• InChIKey: XPOMNWAYFYZBQV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 166.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 25044659) is 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)nc3c2)cc1.

What is the InChIKey of 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is XPOMNWAYFYZBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O7S3/c1-34-15-5-2-13(3-6-15)27-38(32,33)16-7-9-19-18(11-16)25-23(35-19)36-12-21(29)26-22-24-17-8-4-14(28(30)31)10-20(17)37-22/h2-11,27H,12H2,1H3,(H,24,26,29).

What are the key properties of 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 571.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 25044659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).