2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C24H25N5O2S3 — CID 23905543

About 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 23905543) has the molecular formula C24H25N5O2S3 and a molecular weight of 511.70 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 23905543
• Molecular Formula: C24H25N5O2S3
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nccn4C)cc3s2)c(C)c1
• InChI: InChI=1S/C24H25N5O2S3/c1-14-9-15(2)22(16(3)10-14)28-21(31)13-33-24-27-18-6-5-17(11-19(18)34-24)26-20(30)12-32-23-25-7-8-29(23)4/h5-11H,12-13H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: BVXHNPLZTYXBBY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 23905543) is 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nccn4C)cc3s2)c(C)c1.

What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is BVXHNPLZTYXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S3/c1-14-9-15(2)22(16(3)10-14)28-21(31)13-33-24-27-18-6-5-17(11-19(18)34-24)26-20(30)12-32-23-25-7-8-29(23)4/h5-11H,12-13H2,1-4H3,(H,26,30)(H,28,31).

What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?

2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 511.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 23905543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).