ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C28H28N4O6S2 — CID 4120278

About ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4120278) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4120278
• Molecular Formula: C28H28N4O6S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.15
• IUPAC Name: ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C28H28N4O6S2/c1-4-38-26(34)18-32-24-15-12-22(29-19(2)33)16-25(24)39-28(32)30-27(35)21-10-13-23(14-11-21)40(36,37)31(3)17-20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3,(H,29,33)/b30-28-
• InChIKey: UWXMXUFTAGWWEK-HYOGKJQXSA-N
• XLogP: 3.79
• TPSA: 127.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4120278) is ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UWXMXUFTAGWWEK-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-4-38-26(34)18-32-24-15-12-22(29-19(2)33)16-25(24)39-28(32)30-27(35)21-10-13-23(14-11-21)40(36,37)31(3)17-20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3,(H,29,33)/b30-28-.

What are the key properties of ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 580.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4120278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).