4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

C21H24N4O7S2 — CID 5235659

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5235659) has the molecular formula C21H24N4O7S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 5235659
• Molecular Formula: C21H24N4O7S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.11
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
• InChI: InChI=1S/C21H24N4O7S2/c1-23-18-9-6-16(25(27)28)14-19(18)33-21(23)22-20(26)15-4-7-17(8-5-15)34(29,30)24(10-12-31-2)11-13-32-3/h4-9,14H,10-13H2,1-3H3/b22-21-
• InChIKey: NAXMWZJBFPWCRO-DQRAZIAOSA-N
• XLogP: 2.17
• TPSA: 133.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 5235659) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is NAXMWZJBFPWCRO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N4O7S2/c1-23-18-9-6-16(25(27)28)14-19(18)33-21(23)22-20(26)15-4-7-17(8-5-15)34(29,30)24(10-12-31-2)11-13-32-3/h4-9,14H,10-13H2,1-3H3/b22-21-.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 508.58 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5235659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).