N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C26H32N4O5S2 — CID 4117579

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4117579) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4117579
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C26H32N4O5S2/c1-4-35-16-15-30-23-10-7-21(27-19(3)31)17-24(23)36-26(30)28-25(32)20-5-8-22(9-6-20)37(33,34)29-13-11-18(2)12-14-29/h5-10,17-18H,4,11-16H2,1-3H3,(H,27,31)/b28-26-
• InChIKey: LUJFTCZHNFFFBE-SGEDCAFJSA-N
• XLogP: 3.86
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 4117579) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is LUJFTCZHNFFFBE-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-4-35-16-15-30-23-10-7-21(27-19(3)31)17-24(23)36-26(30)28-25(32)20-5-8-22(9-6-20)37(33,34)29-13-11-18(2)12-14-29/h5-10,17-18H,4,11-16H2,1-3H3,(H,27,31)/b28-26-.

What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 544.70 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4117579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).