4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide

C25H24N4O6S2 — CID 16851101

About 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide

4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 16851101) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 16851101
• Molecular Formula: C25H24N4O6S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.11
• IUPAC Name: 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CCOC)cc1
• InChI: InChI=1S/C25H24N4O6S2/c1-3-28(19-7-5-4-6-8-19)37(33,34)21-12-9-18(10-13-21)24(30)26-25-27(15-16-35-2)22-17-20(29(31)32)11-14-23(22)36-25/h4-14,17H,3,15-16H2,1-2H3/b26-25-
• InChIKey: BTYHIAOVJNUQSJ-QPLCGJKRSA-N
• XLogP: 4.21
• TPSA: 124.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 16851101) is 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CCOC)cc1.

What is the InChIKey of 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is BTYHIAOVJNUQSJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-3-28(19-7-5-4-6-8-19)37(33,34)21-12-9-18(10-13-21)24(30)26-25-27(15-16-35-2)22-17-20(29(31)32)11-14-23(22)36-25/h4-14,17H,3,15-16H2,1-2H3/b26-25-.

What are the key properties of 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide?

4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 540.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 16851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).