N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide

C33H39N3O3S — CID 10460384

About N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide

N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide (PubChem CID 10460384) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
• PubChem CID: 10460384
• Molecular Formula: C33H39N3O3S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.27
• IUPAC Name: N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
• SMILES: CC(=O)Nc1cc2s/c(=N\C(=O)c3ccc(C)cc3)n(Cc3ccccc3)c2cc1OCCC(C)CC(C)(C)C
• InChI: InChI=1S/C33H39N3O3S/c1-22-12-14-26(15-13-22)31(38)35-32-36(21-25-10-8-7-9-11-25)28-19-29(27(34-24(3)37)18-30(28)40-32)39-17-16-23(2)20-33(4,5)6/h7-15,18-19,23H,16-17,20-21H2,1-6H3,(H,34,37)/b35-32-
• InChIKey: DIBYAQNTQCLQDJ-JCUPVDEDSA-N
• XLogP: 7.60
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?

The IUPAC name of N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide (CID 10460384) is N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide.

What is the SMILES notation for N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?

The canonical SMILES for N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide is CC(=O)Nc1cc2s/c(=N\C(=O)c3ccc(C)cc3)n(Cc3ccccc3)c2cc1OCCC(C)CC(C)(C)C.

What is the InChIKey of N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?

The InChIKey is DIBYAQNTQCLQDJ-JCUPVDEDSA-N. The full InChI is InChI=1S/C33H39N3O3S/c1-22-12-14-26(15-13-22)31(38)35-32-36(21-25-10-8-7-9-11-25)28-19-29(27(34-24(3)37)18-30(28)40-32)39-17-16-23(2)20-33(4,5)6/h7-15,18-19,23H,16-17,20-21H2,1-6H3,(H,34,37)/b35-32-.

What are the key properties of N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?

N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide has a molecular weight of 557.76 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide is sourced from PubChem (CID 10460384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).