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

C19H15N5O7S3 — CID 4694006

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

2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 4694006) has the molecular formula C19H15N5O7S3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• PubChem CID: 4694006
• Molecular Formula: C19H15N5O7S3
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.01
• IUPAC Name: 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)nc2c1
• InChI: InChI=1S/C19H15N5O7S3/c1-30-14-5-3-2-4-12(14)23-34(28,29)11-6-7-15-13(8-11)21-19(31-15)32-10-16(25)22-18-20-9-17(33-18)24(26)27/h2-9,23H,10H2,1H3,(H,20,22,25)
• InChIKey: BPGHAXWUTLOIFB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 166.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.73
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-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 4694006) is 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)nc2c1.

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

The InChIKey is BPGHAXWUTLOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O7S3/c1-30-14-5-3-2-4-12(14)23-34(28,29)11-6-7-15-13(8-11)21-19(31-15)32-10-16(25)22-18-20-9-17(33-18)24(26)27/h2-9,23H,10H2,1H3,(H,20,22,25).

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

2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 521.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4694006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).