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

C25H32N4O4S2 — CID 2159241

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

N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide (PubChem CID 2159241) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide
• PubChem CID: 2159241
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide
• SMILES: CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc1)n2C
• InChI: InChI=1S/C25H32N4O4S2/c1-16(2)14-29(15-17(3)4)35(32,33)21-10-7-19(8-11-21)24(31)27-25-28(6)22-12-9-20(26-18(5)30)13-23(22)34-25/h7-13,16-17H,14-15H2,1-6H3,(H,26,30)/b27-25-
• InChIKey: JJTFXVYKKMGAKZ-RFBIWTDZSA-N
• XLogP: 4.24
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide?

The IUPAC name of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide (CID 2159241) is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide is CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc1)n2C.

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

The InChIKey is JJTFXVYKKMGAKZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-16(2)14-29(15-17(3)4)35(32,33)21-10-7-19(8-11-21)24(31)27-25-28(6)22-12-9-20(26-18(5)30)13-23(22)34-25/h7-13,16-17H,14-15H2,1-6H3,(H,26,30)/b27-25-.

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

N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide has a molecular weight of 516.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide is sourced from PubChem (CID 2159241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).