2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide

C22H21BrN4O3S2 — CID 16898778

About 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 16898778) has the molecular formula C22H21BrN4O3S2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide
• PubChem CID: 16898778
• Molecular Formula: C22H21BrN4O3S2
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.02
• IUPAC Name: 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1
• InChI: InChI=1S/C22H21BrN4O3S2/c1-13-9-17(7-8-19(13)23)26-20(29)10-18-11-31-22(27-18)32-12-21(30)25-16-5-3-15(4-6-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)
• InChIKey: QXNBVCIUQDHPFL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide (CID 16898778) is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1.

What is the InChIKey of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The InChIKey is QXNBVCIUQDHPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S2/c1-13-9-17(7-8-19(13)23)26-20(29)10-18-11-31-22(27-18)32-12-21(30)25-16-5-3-15(4-6-16)24-14(2)28/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,25,30)(H,26,29).

What are the key properties of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide?

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 533.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 16898778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).