2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide

C27H24N4O4S4 — CID 3547444

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 3547444) has the molecular formula C27H24N4O4S4 and a molecular weight of 596.78 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 3547444
• Molecular Formula: C27H24N4O4S4
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.07
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(C(NC(=O)CSc2nc3ccccc3s2)NC(=O)CSc2nc3ccccc3s2)cc1OC
• InChI: InChI=1S/C27H24N4O4S4/c1-34-19-12-11-16(13-20(19)35-2)25(30-23(32)14-36-26-28-17-7-3-5-9-21(17)38-26)31-24(33)15-37-27-29-18-8-4-6-10-22(18)39-27/h3-13,25H,14-15H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: HYICZYCKEMNQFG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide (CID 3547444) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(C(NC(=O)CSc2nc3ccccc3s2)NC(=O)CSc2nc3ccccc3s2)cc1OC.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is HYICZYCKEMNQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S4/c1-34-19-12-11-16(13-20(19)35-2)25(30-23(32)14-36-26-28-17-7-3-5-9-21(17)38-26)31-24(33)15-37-27-29-18-8-4-6-10-22(18)39-27/h3-13,25H,14-15H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 596.78 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3547444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).